(8S,13S,14S,15R,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13,15-dimethyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C30H37NO2 — CID 71260067

About (8S,13S,14S,15R,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13,15-dimethyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,13S,14S,15R,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13,15-dimethyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 71260067) has the molecular formula C30H37NO2 and a molecular weight of 443.63 g/mol. Its IUPAC name is (8S,13S,14S,15R,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13,15-dimethyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,13S,14S,15R,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13,15-dimethyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 71260067
• Molecular Formula: C30H37NO2
• Molecular Weight: 443.63 g/mol
• Exact Mass: 443.28
• IUPAC Name: (8S,13S,14S,15R,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13,15-dimethyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: CC#C[C@]1(O)C[C@@H](C)[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)C[C@@]21C
• InChI: InChI=1S/C30H37NO2/c1-6-15-30(33)17-19(2)28-25-13-9-21-16-23(32)12-14-24(21)27(25)26(18-29(28,30)3)20-7-10-22(11-8-20)31(4)5/h7-8,10-11,16,19,25-26,28,33H,9,12-14,17-18H2,1-5H3/t19-,25-,26?,28+,29+,30+/m1/s1
• InChIKey: UDDNOMUDVJWVNC-XKUAYQFVSA-N
• XLogP: 5.65
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.63
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,13S,14S,15R,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13,15-dimethyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,13S,14S,15R,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13,15-dimethyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 71260067) is (8S,13S,14S,15R,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13,15-dimethyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,13S,14S,15R,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13,15-dimethyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,13S,14S,15R,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13,15-dimethyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC#C[C@]1(O)C[C@@H](C)[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)C[C@@]21C.

What is the InChIKey of (8S,13S,14S,15R,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13,15-dimethyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is UDDNOMUDVJWVNC-XKUAYQFVSA-N. The full InChI is InChI=1S/C30H37NO2/c1-6-15-30(33)17-19(2)28-25-13-9-21-16-23(32)12-14-24(21)27(25)26(18-29(28,30)3)20-7-10-22(11-8-20)31(4)5/h7-8,10-11,16,19,25-26,28,33H,9,12-14,17-18H2,1-5H3/t19-,25-,26?,28+,29+,30+/m1/s1.

What are the key properties of (8S,13S,14S,15R,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13,15-dimethyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

(8S,13S,14S,15R,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13,15-dimethyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 443.63 g/mol, XLogP of 5.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,13S,14S,15R,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13,15-dimethyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 71260067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).