(3S,5S,6S,10S,13R)-5,6-dideuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C27H46O — CID 134979494

About (3S,5S,6S,10S,13R)-5,6-dideuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

(3S,5S,6S,10S,13R)-5,6-dideuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 134979494) has the molecular formula C27H46O and a molecular weight of 388.68 g/mol. Its IUPAC name is (3S,5S,6S,10S,13R)-5,6-dideuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,5S,6S,10S,13R)-5,6-dideuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 134979494
• Molecular Formula: C27H46O
• Molecular Weight: 388.68 g/mol
• Exact Mass: 388.37
• IUPAC Name: (3S,5S,6S,10S,13R)-5,6-dideuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: [2H][C@H]1C=C2C3CCC([C@H](C)CCCC(C)C)[C@@]3(C)CCC2[C@@]2(C)CC[C@H](O)C[C@]12[2H]
• InChI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-21,23-25,28H,6-9,11-17H2,1-5H3/t19-,20+,21+,23?,24?,25?,26+,27-/m1/s1/i9D,20D/t9-,19+,20-,21-,23?,24?,25?,26-,27+/m0
• InChIKey: IZVFFXVYBHFIHY-PMPIZLEJSA-N
• XLogP: 7.39
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.68
LogP ≤ 5	7.39
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,5S,6S,10S,13R)-5,6-dideuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,5S,6S,10S,13R)-5,6-dideuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 134979494) is (3S,5S,6S,10S,13R)-5,6-dideuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,5S,6S,10S,13R)-5,6-dideuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,5S,6S,10S,13R)-5,6-dideuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is [2H][C@H]1C=C2C3CCC([C@H](C)CCCC(C)C)[C@@]3(C)CCC2[C@@]2(C)CC[C@H](O)C[C@]12[2H].

What is the InChIKey of (3S,5S,6S,10S,13R)-5,6-dideuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is IZVFFXVYBHFIHY-PMPIZLEJSA-N. The full InChI is InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-21,23-25,28H,6-9,11-17H2,1-5H3/t19-,20+,21+,23?,24?,25?,26+,27-/m1/s1/i9D,20D/t9-,19+,20-,21-,23?,24?,25?,26-,27+/m0.

What are the key properties of (3S,5S,6S,10S,13R)-5,6-dideuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

(3S,5S,6S,10S,13R)-5,6-dideuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 388.68 g/mol, XLogP of 7.39, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,6S,10S,13R)-5,6-dideuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 134979494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).