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

C29H46O2 — CID 175421207

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

(3R,9S,10R,13R,14R,17R)-17-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol (PubChem CID 175421207) has the molecular formula C29H46O2 and a molecular weight of 426.69 g/mol. Its IUPAC name is (3R,9S,10R,13R,14R,17R)-17-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol.

Molecular Properties

• Compound Name: (3R,9S,10R,13R,14R,17R)-17-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
• PubChem CID: 175421207
• Molecular Formula: C29H46O2
• Molecular Weight: 426.69 g/mol
• Exact Mass: 426.35
• IUPAC Name: (3R,9S,10R,13R,14R,17R)-17-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
• SMILES: C=C(C)C(CC)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC(O)[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)24-12-13-25-23-11-10-21-16-22(30)17-27(31)29(21,6)26(23)14-15-28(24,25)5/h10-11,19-20,22,24-27,30-31H,2,7-9,12-17H2,1,3-6H3/t19-,20?,22-,24-,25+,26+,27?,28-,29+/m1/s1
• InChIKey: USBPBQZVURKJOG-JGHZZRMHSA-N
• XLogP: 6.84
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.69
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
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 (3R,9S,10R,13R,14R,17R)-17-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol?

The IUPAC name of (3R,9S,10R,13R,14R,17R)-17-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol (CID 175421207) is (3R,9S,10R,13R,14R,17R)-17-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol.

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

The canonical SMILES for (3R,9S,10R,13R,14R,17R)-17-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol is C=C(C)C(CC)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC(O)[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is USBPBQZVURKJOG-JGHZZRMHSA-N. The full InChI is InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)24-12-13-25-23-11-10-21-16-22(30)17-27(31)29(21,6)26(23)14-15-28(24,25)5/h10-11,19-20,22,24-27,30-31H,2,7-9,12-17H2,1,3-6H3/t19-,20?,22-,24-,25+,26+,27?,28-,29+/m1/s1.

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

(3R,9S,10R,13R,14R,17R)-17-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol has a molecular weight of 426.69 g/mol, XLogP of 6.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,9S,10R,13R,14R,17R)-17-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol is sourced from PubChem (CID 175421207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).