(3S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C28H48O — CID 45044261

About (3S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

(3S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 45044261) has the molecular formula C28H48O and a molecular weight of 400.69 g/mol. Its IUPAC name is (3S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 45044261
• Molecular Formula: C28H48O
• Molecular Weight: 400.69 g/mol
• Exact Mass: 400.37
• IUPAC Name: (3S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: CC(C)CCC[C@@H](C)C1CCC2C3CC=C4C[C@@](C)(O)CCC4(C)C3CCC21C
• InChI: InChI=1S/C28H48O/c1-19(2)8-7-9-20(3)23-12-13-24-22-11-10-21-18-26(4,29)16-17-27(21,5)25(22)14-15-28(23,24)6/h10,19-20,22-25,29H,7-9,11-18H2,1-6H3/t20-,22?,23?,24?,25?,26+,27?,28?/m1/s1
• InChIKey: MORIJPBWWVLFCE-ZPYIVINVSA-N
• XLogP: 7.78
• 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	400.69
LogP ≤ 5	7.78
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 (3S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 45044261) is (3S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is CC(C)CCC[C@@H](C)C1CCC2C3CC=C4C[C@@](C)(O)CCC4(C)C3CCC21C.

What is the InChIKey of (3S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is MORIJPBWWVLFCE-ZPYIVINVSA-N. The full InChI is InChI=1S/C28H48O/c1-19(2)8-7-9-20(3)23-12-13-24-22-11-10-21-18-26(4,29)16-17-27(21,5)25(22)14-15-28(23,24)6/h10,19-20,22-25,29H,7-9,11-18H2,1-6H3/t20-,22?,23?,24?,25?,26+,27?,28?/m1/s1.

What are the key properties of (3S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

(3S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 400.69 g/mol, XLogP of 7.78, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 45044261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).