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

C29H37NO2 — CID 18649218

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

(8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 18649218) has the molecular formula C29H37NO2 and a molecular weight of 431.62 g/mol. Its IUPAC name is (8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 18649218
• Molecular Formula: C29H37NO2
• Molecular Weight: 431.62 g/mol
• Exact Mass: 431.28
• IUPAC Name: (8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
• InChI: InChI=1S/C29H37NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h5-7,9-10,17,24-26,32H,1,8,11-16,18H2,2-4H3/t24-,25+,26-,28-,29-/m0/s1
• InChIKey: ARIYLDWQPWNLAF-GCNJZUOMSA-N
• XLogP: 5.96
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.62
LogP ≤ 5	5.96
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 18649218) is (8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

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

The canonical SMILES for (8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C.

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

The InChIKey is ARIYLDWQPWNLAF-GCNJZUOMSA-N. The full InChI is InChI=1S/C29H37NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h5-7,9-10,17,24-26,32H,1,8,11-16,18H2,2-4H3/t24-,25+,26-,28-,29-/m0/s1.

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

(8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 431.62 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 18649218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).