Himastatin

CAT: 0013-GTR19220209-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19220209-01Size:5 mg

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Description

Himastatin is a dimeric cyclohexadepsipeptide antitumor antibiotic, characterized by its piperazic acid residues and unique central aromatic core, produced by Streptomyces hygroscopicus. It exhibits potent cytotoxic activity in vitro and has been investigated for its mechanism of action and potential in cancer research.

CAS Number

126775-74-4

Field of Research

Infectious Disease & Virology

Smiles

O[C@]12[C@] (N3[C@@] (C1) (C (=O) N[C@H] ([C@H] (C) C) C (=O) O[C@@H] (C (C) C) C (=O) N4[C@@] (C (=O) N[C@@H] (CC (C) C) C (=O) N[C@] ([C@H] (C) O) (C3=O) [H]) (C[C@@H] (O) CN4) [H]) [H]) (NC=5C2=CC (=CC5) C=6C=C7[C@@]8 (O) [C@@] (NC7=CC6) (N9[C@@] (C8) (C (=O) N[C@H] ([C@@H] (C) C) C (=O) O[C@@H] (C (C) C) C (=O) N%10[C@@] (C (=O) N[C@@H] (CC (C) C) C (=O) N[C@] ([C@H] (C) O) (C9=O) [H]) (C[C@@H] (O) CN%10) [H]) [H]) [H]) [H]

Molecular Formula

C72H104N14O20

Molecular Weight

1485.68

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Himastatin

himastatin has been reported in Streptomyces hygroscopicus with data available.

CAS Number	126775-74-4
PubChem CID	9855348
IUPAC Name	(1S,4R,7S,12R,14R,17S,20R,23S,31R)-28-[(1S,4R,7S,12R,14R,17S,20R,23S,31R)-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-2,5,8,15,18,21-hexaoxo-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-trien-28-yl]-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-triene-2,5,8,15,18,21-hexone
Molecular Formula	C72H104N14O20
Molecular Weight	1485.7
XLogP	3.4
Topological Polar Surface Area	478
Hydrogen Bond Donor Count	16
Hydrogen Bond Acceptor Count	24
Rotatable Bond Count	11
Heavy Atom Count	106
Formal Charge	0
Complexity	3130

SMILES

C[C@@H]([C@@H]1C(=O)N2[C@@H](C[C@@]3([C@H]2NC4=C3C=C(C=C4)C5=CC6=C(C=C5)N[C@@H]7[C@]6(C[C@@H]8N7C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H]9C[C@H](CNN9C(=O)[C@@H](OC(=O)[C@H](NC8=O)C(C)C)C(C)C)O)CC(C)C)[C@H](C)O)O)O)C(=O)N[C@@H](C(=O)O[C@H](C(=O)N2[C@H](C[C@H](CN2)O)C(=O)N[C@H](C(=O)N1)CC(C)C)C(C)C)C(C)C)O

InChI

InChI=1S/C72H104N14O20/c1-29(2)19-45-57(91)81-53(35(13)87)63(97)83-49(61(95)79-51(31(5)6)67(101)105-55(33(9)10)65(99)85-47(59(93)75-45)23-39(89)27-73-85)25-71(103)41-21-37(15-17-43(41)77-69(71)83)38-16-18-44-42(22-38)72(104)26-50-62(96)80-52(32(7)8)68(102)106-56(34(11)12)66(100)86-48(24-40(90)28-74-86)60(94)76-46(20-30(3)4)58(92)82-54(36(14)88)64(98)84(50)70(72)78-44/h15-18,21-22,29-36,39-40,45-56,69-70,73-74,77-78,87-90,103-104H,19-20,23-28H2,1-14H3,(H,75,93)(H,76,94)(H,79,95)(H,80,96)(H,81,91)(H,82,92)/t35-,36-,39+,40+,45-,46-,47+,48+,49-,50-,51+,52+,53+,54+,55-,56-,69-,70-,71+,72+/m0/s1

InChIKey

OZPNLJQULOIOGU-UPABGHPRSA-N

Chemical Structure

2D Structure

CAS: 126775-74-4

CID: 9855348

Formula: C72H104N14O20

MW: 1485.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1485.7
XLogP3	3.4
Hydrogen Bond Donor Count	16
Hydrogen Bond Acceptor Count	24
Rotatable Bond Count	11
Exact Mass	1484.75513176
Monoisotopic Mass	1484.75513176
Topological Polar Surface Area	478 Å²
Heavy Atom Count	106
Formal Charge	0
Complexity	3130
Isotope Atom Count	0
Defined Atom Stereocenter Count	20
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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T75638-01	Himastatin

Himastatin

Chemical Information

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