(9S,10R,13R,14R,17R)-17-[(E,2R)-5-ethyl-6-methylhept-4-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C29H46O — CID 20839369

About (9S,10R,13R,14R,17R)-17-[(E,2R)-5-ethyl-6-methylhept-4-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(9S,10R,13R,14R,17R)-17-[(E,2R)-5-ethyl-6-methylhept-4-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 20839369) has the molecular formula C29H46O and a molecular weight of 410.69 g/mol. Its IUPAC name is (9S,10R,13R,14R,17R)-17-[(E,2R)-5-ethyl-6-methylhept-4-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (9S,10R,13R,14R,17R)-17-[(E,2R)-5-ethyl-6-methylhept-4-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 20839369
• Molecular Formula: C29H46O
• Molecular Weight: 410.69 g/mol
• Exact Mass: 410.35
• IUPAC Name: (9S,10R,13R,14R,17R)-17-[(E,2R)-5-ethyl-6-methylhept-4-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC/C(=C\C[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
• InChI: InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h9-11,19-20,23,25-27,30H,7-8,12-18H2,1-6H3/b21-9+/t20-,23?,25-,26+,27+,28+,29-/m1/s1
• InChIKey: ZTQJBFUXLOAEBX-WGPLJDPPSA-N
• XLogP: 7.86
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.69
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9S,10R,13R,14R,17R)-17-[(E,2R)-5-ethyl-6-methylhept-4-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (9S,10R,13R,14R,17R)-17-[(E,2R)-5-ethyl-6-methylhept-4-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 20839369) is (9S,10R,13R,14R,17R)-17-[(E,2R)-5-ethyl-6-methylhept-4-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (9S,10R,13R,14R,17R)-17-[(E,2R)-5-ethyl-6-methylhept-4-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (9S,10R,13R,14R,17R)-17-[(E,2R)-5-ethyl-6-methylhept-4-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is CC/C(=C\C[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.

What is the InChIKey of (9S,10R,13R,14R,17R)-17-[(E,2R)-5-ethyl-6-methylhept-4-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is ZTQJBFUXLOAEBX-WGPLJDPPSA-N. The full InChI is InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h9-11,19-20,23,25-27,30H,7-8,12-18H2,1-6H3/b21-9+/t20-,23?,25-,26+,27+,28+,29-/m1/s1.

What are the key properties of (9S,10R,13R,14R,17R)-17-[(E,2R)-5-ethyl-6-methylhept-4-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

(9S,10R,13R,14R,17R)-17-[(E,2R)-5-ethyl-6-methylhept-4-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 410.69 g/mol, XLogP of 7.86, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,10R,13R,14R,17R)-17-[(E,2R)-5-ethyl-6-methylhept-4-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 20839369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).