Hispidone

CAT: 0926-YCA89172-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-YCA89172-01Size:5 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

73891-72-2

MDL Number

MFCD20260864

Smiles

CC1 (C2CC=C3C (C2 (CCC1=O) C) CCC4 (C3 (CCC4C5CC (C (C (OC5) (C) C) O) O) C) C) C

Molecular Formula

C30H48O4

Molecular Weight

472.7 g/mol

Controlled

Chemical Information

CID 21603613

(1S,3aS,5aR,9aR,9bR,11aS)-1-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,5H,5aH,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one has been reported in Onosma hispida, Toona ciliata, and other organisms with data available.

CAS Number	73891-72-2
PubChem CID	21603613
IUPAC Name	(5R,9R,10R,13S,14S,17S)-17-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Molecular Formula	C30H48O4
Molecular Weight	472.7
XLogP	5.2
Topological Polar Surface Area	66.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	34
Formal Charge	0
Complexity	888

SMILES

C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)[C@]1(CC[C@H]2[C@@H]5C[C@H]([C@@H](C(OC5)(C)C)O)O)C

InChI

InChI=1S/C30H48O4/c1-26(2)23-9-8-21-20(28(23,5)13-12-24(26)32)11-15-29(6)19(10-14-30(21,29)7)18-16-22(31)25(33)27(3,4)34-17-18/h8,18-20,22-23,25,31,33H,9-17H2,1-7H3/t18-,19+,20+,22-,23+,25+,28-,29+,30-/m1/s1

InChIKey

YIBXWXOYFGZLRU-VRUJEOEASA-N

Chemical Structure

2D Structure

CAS: 73891-72-2

CID: 21603613

Formula: C30H48O4

MW: 472.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	472.7
XLogP3	5.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	472.35526001
Monoisotopic Mass	472.35526001
Topological Polar Surface Area	66.8 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	888
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
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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