Heneicomycin

CAT: 0013-GTR19197539-03Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19197539-03Size:100 mg

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Description

Heneicomycin

CAS Number

66170-37-4

Field of Research

Infectious Disease & Virology

Smiles

[C@H] (C (NC/C=C/C=C (/[C@H] ([C@@H] (C) [C@@]1 (O[C@H] (/C=C/C=C/C=C (/C (=O) C=2C (=O) N (C) C=CC2O) \C) [C@H] (O) [C@@H]1O) [H]) OC) \C) =O) (CC) [C@@]3 (O) O[C@@H] (/C=C/C=C\C) C (C) (C) [C@@H] (O) C3

Molecular Formula

C44H62N2O11

Molecular Weight

794.97

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Heneicomycin

Heneicomycin has been reported in Streptomyces filipinensis with data available.

CAS Number	66170-37-4
PubChem CID	135612719
IUPAC Name	(2S)-2-[(2S,4S,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3E)-penta-1,3-dienyl]oxan-2-yl]-N-[(2E,4E,6S,7R)-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)-6-methyl-7-oxohepta-1,3,5-trienyl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dienyl]butanamide
Molecular Formula	C44H62N2O11
Molecular Weight	795.0
XLogP	5
Topological Polar Surface Area	195
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	17
Heavy Atom Count	57
Formal Charge	0
Complexity	1720

SMILES

CC[C@H](C(=O)NC/C=C/C=C(\C)/[C@H]([C@@H](C)[C@H]1[C@H]([C@H]([C@H](O1)/C=C/C=C/C=C(\C)/C(=O)C2=C(C=CN(C2=O)C)O)O)O)OC)[C@@]3(C[C@@H](C([C@@H](O3)/C=C/C=C/C)(C)C)O)O

InChI

InChI=1S/C44H62N2O11/c1-10-12-14-22-34-43(6,7)33(48)26-44(54,57-34)30(11-2)41(52)45-24-18-17-20-28(4)39(55-9)29(5)40-38(51)37(50)32(56-40)21-16-13-15-19-27(3)36(49)35-31(47)23-25-46(8)42(35)53/h10,12-23,25,29-30,32-34,37-40,47-48,50-51,54H,11,24,26H2,1-9H3,(H,45,52)/b12-10+,15-13+,18-17+,21-16+,22-14+,27-19+,28-20+/t29-,30-,32-,33+,34+,37+,38+,39-,40+,44+/m1/s1

InChIKey

VKGDSUWMXCVJEA-ZODLGNRVSA-N

Chemical Structure

2D Structure

CAS: 66170-37-4

CID: 135612719

Formula: C44H62N2O11

MW: 795.0

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	795.0
XLogP3	5
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	17
Exact Mass	794.43536080
Monoisotopic Mass	794.43536080
Topological Polar Surface Area	195 Å²
Heavy Atom Count	57
Formal Charge	0
Complexity	1720
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	7
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
HY-126151	Heneicomycin

Heneicomycin

Chemical Information

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