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

C30H48O2 — CID 44567124

IUPAC(5R,9R,10R,13S,14S,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)=CCC[C@@H](C)[C@@H]1[C@@H](O)C[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C30H48O2/c1-19(2)10-9-11-20(3)26-23(31)18-30(8)22-12-13-24-27(4,5)25(32)15-16-28(24,6)21(22)14-17-29(26,30)7/h10,12,20-21,23-24,26,31H,9,11,13-18H2,1-8H3/t20-,21+,23+,24+,26-,28-,29+,30-/m1/s1
InChIKeyYORJEFOAAXJWIS-QOXWJFHWSA-N
MW440.71 g/mol
LogP7.51
Rot. Bonds4

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

(5R,9R,10R,13S,14S,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 44567124) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is (5R,9R,10R,13S,14S,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5R,9R,10R,13S,14S,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID44567124
Molecular FormulaC30H48O2
Molecular Weight440.71 g/mol
Exact Mass440.37
IUPAC Name(5R,9R,10R,13S,14S,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)=CCC[C@@H](C)[C@@H]1[C@@H](O)C[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C30H48O2/c1-19(2)10-9-11-20(3)26-23(31)18-30(8)22-12-13-24-27(4,5)25(32)15-16-28(24,6)21(22)14-17-29(26,30)7/h10,12,20-21,23-24,26,31H,9,11,13-18H2,1-8H3/t20-,21+,23+,24+,26-,28-,29+,30-/m1/s1
InChIKeyYORJEFOAAXJWIS-QOXWJFHWSA-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 (5R,9R,10R,13S,14S,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,9R,10R,13S,14S,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5R,9R,10R,13S,14S,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 44567124) is (5R,9R,10R,13S,14S,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5R,9R,10R,13S,14S,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5R,9R,10R,13S,14S,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is CC(C)=CCC[C@@H](C)[C@@H]1[C@@H](O)C[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C.
What is the InChIKey of (5R,9R,10R,13S,14S,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is YORJEFOAAXJWIS-QOXWJFHWSA-N. The full InChI is InChI=1S/C30H48O2/c1-19(2)10-9-11-20(3)26-23(31)18-30(8)22-12-13-24-27(4,5)25(32)15-16-28(24,6)21(22)14-17-29(26,30)7/h10,12,20-21,23-24,26,31H,9,11,13-18H2,1-8H3/t20-,21+,23+,24+,26-,28-,29+,30-/m1/s1.
What are the key properties of (5R,9R,10R,13S,14S,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(5R,9R,10R,13S,14S,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-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 (5R,9R,10R,13S,14S,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 44567124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).