(3R,10R,13R,14R,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-3,4,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-ol

C28H44O — CID 143227846

About (3R,10R,13R,14R,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-3,4,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-ol

(3R,10R,13R,14R,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-3,4,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 143227846) has the molecular formula C28H44O and a molecular weight of 396.66 g/mol. Its IUPAC name is (3R,10R,13R,14R,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-3,4,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3R,10R,13R,14R,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-3,4,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 143227846
• Molecular Formula: C28H44O
• Molecular Weight: 396.66 g/mol
• Exact Mass: 396.34
• IUPAC Name: (3R,10R,13R,14R,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-3,4,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-ol
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC=C4C[C@@H](O)C=C[C@]4(C)C3CC[C@]12C
• InChI: InChI=1S/C28H44O/c1-19(2)8-7-9-20(3)23-13-16-28(6)25-11-10-21-18-22(29)12-15-26(21,4)24(25)14-17-27(23,28)5/h10-12,15,19-20,22-24,29H,7-9,13-14,16-18H2,1-6H3/t20-,22+,23-,24?,26+,27-,28+/m1/s1
• InChIKey: NOHXZFQWCVDEEY-QJAQCREHSA-N
• XLogP: 7.47
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.66
LogP ≤ 5	7.47
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 (3R,10R,13R,14R,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-3,4,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3R,10R,13R,14R,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-3,4,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-ol (CID 143227846) is (3R,10R,13R,14R,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-3,4,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3R,10R,13R,14R,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-3,4,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3R,10R,13R,14R,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-3,4,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-ol is CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC=C4C[C@@H](O)C=C[C@]4(C)C3CC[C@]12C.

What is the InChIKey of (3R,10R,13R,14R,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-3,4,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is NOHXZFQWCVDEEY-QJAQCREHSA-N. The full InChI is InChI=1S/C28H44O/c1-19(2)8-7-9-20(3)23-13-16-28(6)25-11-10-21-18-22(29)12-15-26(21,4)24(25)14-17-27(23,28)5/h10-12,15,19-20,22-24,29H,7-9,13-14,16-18H2,1-6H3/t20-,22+,23-,24?,26+,27-,28+/m1/s1.

What are the key properties of (3R,10R,13R,14R,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-3,4,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-ol?

(3R,10R,13R,14R,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-3,4,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 396.66 g/mol, XLogP of 7.47, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,10R,13R,14R,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-3,4,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 143227846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).