(8S,9S,10R,13R,14S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C29H48O2 — CID 20739533

About (8S,9S,10R,13R,14S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,9S,10R,13R,14S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 20739533) has the molecular formula C29H48O2 and a molecular weight of 428.70 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,9S,10R,13R,14S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 20739533
• Molecular Formula: C29H48O2
• Molecular Weight: 428.70 g/mol
• Exact Mass: 428.37
• IUPAC Name: (8S,9S,10R,13R,14S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: C[C@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C29H48O2/c1-19(18-30)8-7-9-20(2)22-11-12-23-21-10-13-25-27(3,4)26(31)15-17-29(25,6)24(21)14-16-28(22,23)5/h13,19-24,30H,7-12,14-18H2,1-6H3/t19-,20+,21-,22+,23-,24-,28+,29+/m0/s1
• InChIKey: PBCMUFKCIQLQID-ZZPTWHOLSA-N
• XLogP: 7.21
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.70
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,9S,10R,13R,14S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 20739533) is (8S,9S,10R,13R,14S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,9S,10R,13R,14S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,9S,10R,13R,14S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (8S,9S,10R,13R,14S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is PBCMUFKCIQLQID-ZZPTWHOLSA-N. The full InChI is InChI=1S/C29H48O2/c1-19(18-30)8-7-9-20(2)22-11-12-23-21-10-13-25-27(3,4)26(31)15-17-29(25,6)24(21)14-16-28(22,23)5/h13,19-24,30H,7-12,14-18H2,1-6H3/t19-,20+,21-,22+,23-,24-,28+,29+/m0/s1.

What are the key properties of (8S,9S,10R,13R,14S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

(8S,9S,10R,13R,14S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 428.70 g/mol, XLogP of 7.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R,13R,14S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 20739533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).