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

C27H32IO3- — CID 145492978

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

(11R,13S,17S)-17-hydroxy-11-[4-[(Z)-2-hydroxyiodanuidylethenyl]phenyl]-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 145492978) has the molecular formula C27H32IO3- and a molecular weight of 531.45 g/mol. Its IUPAC name is (11R,13S,17S)-17-hydroxy-11-[4-[(Z)-2-hydroxyiodanuidylethenyl]phenyl]-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (11R,13S,17S)-17-hydroxy-11-[4-[(Z)-2-hydroxyiodanuidylethenyl]phenyl]-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 145492978
• Molecular Formula: C27H32IO3-
• Molecular Weight: 531.45 g/mol
• Exact Mass: 531.14
• IUPAC Name: (11R,13S,17S)-17-hydroxy-11-[4-[(Z)-2-hydroxyiodanuidylethenyl]phenyl]-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(/C=C\[I-]O)cc3)C[C@@]21C
• InChI: InChI=1S/C27H32IO3/c1-26-16-23(18-5-3-17(4-6-18)12-14-28-31)25-21-10-8-20(29)15-19(21)7-9-22(25)24(26)11-13-27(26,2)30/h3-6,12,14-15,22-24,30-31H,7-11,13,16H2,1-2H3/q-1/b14-12-/t22?,23-,24?,26+,27+/m1/s1
• InChIKey: KHJAJPJBLFNYJQ-HNKXEASPSA-N
• XLogP: 2.30
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.45
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (11R,13S,17S)-17-hydroxy-11-[4-[(Z)-2-hydroxyiodanuidylethenyl]phenyl]-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 145492978) is (11R,13S,17S)-17-hydroxy-11-[4-[(Z)-2-hydroxyiodanuidylethenyl]phenyl]-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

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

The canonical SMILES for (11R,13S,17S)-17-hydroxy-11-[4-[(Z)-2-hydroxyiodanuidylethenyl]phenyl]-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(/C=C\[I-]O)cc3)C[C@@]21C.

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

The InChIKey is KHJAJPJBLFNYJQ-HNKXEASPSA-N. The full InChI is InChI=1S/C27H32IO3/c1-26-16-23(18-5-3-17(4-6-18)12-14-28-31)25-21-10-8-20(29)15-19(21)7-9-22(25)24(26)11-13-27(26,2)30/h3-6,12,14-15,22-24,30-31H,7-11,13,16H2,1-2H3/q-1/b14-12-/t22?,23-,24?,26+,27+/m1/s1.

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

(11R,13S,17S)-17-hydroxy-11-[4-[(Z)-2-hydroxyiodanuidylethenyl]phenyl]-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 531.45 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,13S,17S)-17-hydroxy-11-[4-[(Z)-2-hydroxyiodanuidylethenyl]phenyl]-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 145492978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).