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

C32H40O3 — CID 57129216

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

(8S,11R,13S,14S,16R,17R)-11-(4-tert-butylphenyl)-17-hydroxy-16-methoxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 57129216) has the molecular formula C32H40O3 and a molecular weight of 472.67 g/mol. Its IUPAC name is (8S,11R,13S,14S,16R,17R)-11-(4-tert-butylphenyl)-17-hydroxy-16-methoxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,11R,13S,14S,16R,17R)-11-(4-tert-butylphenyl)-17-hydroxy-16-methoxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 57129216
• Molecular Formula: C32H40O3
• Molecular Weight: 472.67 g/mol
• Exact Mass: 472.30
• IUPAC Name: (8S,11R,13S,14S,16R,17R)-11-(4-tert-butylphenyl)-17-hydroxy-16-methoxy-13-methyl-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@H](OC)C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C(C)(C)C)cc3)C[C@@]21C
• InChI: InChI=1S/C32H40O3/c1-7-16-32(34)28(35-6)18-27-25-14-10-21-17-23(33)13-15-24(21)29(25)26(19-31(27,32)5)20-8-11-22(12-9-20)30(2,3)4/h8-9,11-12,17,25-28,34H,10,13-15,18-19H2,1-6H3/t25-,26+,27-,28+,31-,32+/m0/s1
• InChIKey: HDNIUKKDZGBVQN-UYFMVWTBSA-N
• XLogP: 6.26
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.67
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (8S,11R,13S,14S,16R,17R)-11-(4-tert-butylphenyl)-17-hydroxy-16-methoxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 57129216) is (8S,11R,13S,14S,16R,17R)-11-(4-tert-butylphenyl)-17-hydroxy-16-methoxy-13-methyl-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,11R,13S,14S,16R,17R)-11-(4-tert-butylphenyl)-17-hydroxy-16-methoxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,11R,13S,14S,16R,17R)-11-(4-tert-butylphenyl)-17-hydroxy-16-methoxy-13-methyl-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@H](OC)C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C(C)(C)C)cc3)C[C@@]21C.

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

The InChIKey is HDNIUKKDZGBVQN-UYFMVWTBSA-N. The full InChI is InChI=1S/C32H40O3/c1-7-16-32(34)28(35-6)18-27-25-14-10-21-17-23(33)13-15-24(21)29(25)26(19-31(27,32)5)20-8-11-22(12-9-20)30(2,3)4/h8-9,11-12,17,25-28,34H,10,13-15,18-19H2,1-6H3/t25-,26+,27-,28+,31-,32+/m0/s1.

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

(8S,11R,13S,14S,16R,17R)-11-(4-tert-butylphenyl)-17-hydroxy-16-methoxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 472.67 g/mol, XLogP of 6.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,13S,14S,16R,17R)-11-(4-tert-butylphenyl)-17-hydroxy-16-methoxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57129216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).