(3S,10S,13S,16R)-17-bromo-16-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C19H30BrIO — CID 11386096

About (3S,10S,13S,16R)-17-bromo-16-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,10S,13S,16R)-17-bromo-16-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 11386096) has the molecular formula C19H30BrIO and a molecular weight of 481.26 g/mol. Its IUPAC name is (3S,10S,13S,16R)-17-bromo-16-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,10S,13S,16R)-17-bromo-16-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 11386096
• Molecular Formula: C19H30BrIO
• Molecular Weight: 481.26 g/mol
• Exact Mass: 480.05
• IUPAC Name: (3S,10S,13S,16R)-17-bromo-16-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C[C@]12CC[C@H](O)CC1CCC1C2CC[C@@]2(C)C1C[C@@H](I)C2Br
• InChI: InChI=1S/C19H30BrIO/c1-18-7-5-12(22)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)20/h11-17,22H,3-10H2,1-2H3/t11?,12-,13?,14?,15?,16+,17?,18-,19-/m0/s1
• InChIKey: RKOWXAKLWLSTBJ-KZIHOANASA-N
• XLogP: 5.57
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.26
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,10S,13S,16R)-17-bromo-16-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,10S,13S,16R)-17-bromo-16-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 11386096) is (3S,10S,13S,16R)-17-bromo-16-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,10S,13S,16R)-17-bromo-16-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,10S,13S,16R)-17-bromo-16-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@H](O)CC1CCC1C2CC[C@@]2(C)C1C[C@@H](I)C2Br.

What is the InChIKey of (3S,10S,13S,16R)-17-bromo-16-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is RKOWXAKLWLSTBJ-KZIHOANASA-N. The full InChI is InChI=1S/C19H30BrIO/c1-18-7-5-12(22)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)20/h11-17,22H,3-10H2,1-2H3/t11?,12-,13?,14?,15?,16+,17?,18-,19-/m0/s1.

What are the key properties of (3S,10S,13S,16R)-17-bromo-16-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3S,10S,13S,16R)-17-bromo-16-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 481.26 g/mol, XLogP of 5.57, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10S,13S,16R)-17-bromo-16-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 11386096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).