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

C29H37NO2 — CID 90393058

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

(17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-en-2-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 90393058) has the molecular formula C29H37NO2 and a molecular weight of 431.62 g/mol. Its IUPAC name is (17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-en-2-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-en-2-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 90393058
• Molecular Formula: C29H37NO2
• Molecular Weight: 431.62 g/mol
• Exact Mass: 431.28
• IUPAC Name: (17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-en-2-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: C=C(C)[C@@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC21C
• InChI: InChI=1S/C29H37NO2/c1-18(2)29(32)15-14-26-24-12-8-20-16-22(31)11-13-23(20)27(24)25(17-28(26,29)3)19-6-9-21(10-7-19)30(4)5/h6-7,9-10,16,24-26,32H,1,8,11-15,17H2,2-5H3/t24?,25?,26?,28?,29-/m0/s1
• InChIKey: DGGAIGSACOPKHK-OZPDYWEWSA-N
• XLogP: 5.96
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• 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 (17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-en-2-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-en-2-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 90393058) is (17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-en-2-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

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

The canonical SMILES for (17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-en-2-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is C=C(C)[C@@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC21C.

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

The InChIKey is DGGAIGSACOPKHK-OZPDYWEWSA-N. The full InChI is InChI=1S/C29H37NO2/c1-18(2)29(32)15-14-26-24-12-8-20-16-22(31)11-13-23(20)27(24)25(17-28(26,29)3)19-6-9-21(10-7-19)30(4)5/h6-7,9-10,16,24-26,32H,1,8,11-15,17H2,2-5H3/t24?,25?,26?,28?,29-/m0/s1.

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

(17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-en-2-yl-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, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-en-2-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 90393058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).