(3S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one

C30H48O2 — CID 10321056

IUPAC(3S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
SMILESCC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C
InChIInChI=1S/C30H48O2/c1-19(2)10-9-11-20(3)21-14-15-30(8)26-24(31)18-23-22(12-13-25(32)27(23,4)5)28(26,6)16-17-29(21,30)7/h10,18,20-22,25-26,32H,9,11-17H2,1-8H3/t20-,21-,22-,25+,26-,28+,29-,30+/m1/s1
InChIKeyWPHOBDITIAIXKJ-MVAYMFADSA-N
MW440.71 g/mol
LogP7.51
Rot. Bonds4

About (3S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one

(3S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one (PubChem CID 10321056) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is (3S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one.

Molecular Properties

Compound Name(3S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
PubChem CID10321056
Molecular FormulaC30H48O2
Molecular Weight440.71 g/mol
Exact Mass440.37
IUPAC Name(3S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
SMILESCC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C
InChIInChI=1S/C30H48O2/c1-19(2)10-9-11-20(3)21-14-15-30(8)26-24(31)18-23-22(12-13-25(32)27(23,4)5)28(26,6)16-17-29(21,30)7/h10,18,20-22,25-26,32H,9,11-17H2,1-8H3/t20-,21-,22-,25+,26-,28+,29-,30+/m1/s1
InChIKeyWPHOBDITIAIXKJ-MVAYMFADSA-N
XLogP7.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one?
The IUPAC name of (3S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one (CID 10321056) is (3S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one.
What is the SMILES notation for (3S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one?
The canonical SMILES for (3S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one is CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C.
What is the InChIKey of (3S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one?
The InChIKey is WPHOBDITIAIXKJ-MVAYMFADSA-N. The full InChI is InChI=1S/C30H48O2/c1-19(2)10-9-11-20(3)21-14-15-30(8)26-24(31)18-23-22(12-13-25(32)27(23,4)5)28(26,6)16-17-29(21,30)7/h10,18,20-22,25-26,32H,9,11-17H2,1-8H3/t20-,21-,22-,25+,26-,28+,29-,30+/m1/s1.
What are the key properties of (3S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one?
(3S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one has a molecular weight of 440.71 g/mol, XLogP of 7.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one is sourced from PubChem (CID 10321056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).