(13S)-16-bromo-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;cis-(1R,2R)-3,3,4-trimethylcyclopentane-1,2-diol;(13S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;(5R)-5-hydroxy-2,2,3-trimethylcyclopentan-1-one;(13S,16R,17R)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol

C88H111BrO13 — CID 158556570

About (13S)-16-bromo-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;cis-(1R,2R)-3,3,4-trimethylcyclopentane-1,2-diol;(13S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;(5R)-5-hydroxy-2,2,3-trimethylcyclopentan-1-one;(13S,16R,17R)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol

(13S)-16-bromo-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;cis-(1R,2R)-3,3,4-trimethylcyclopentane-1,2-diol;(13S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;(5R)-5-hydroxy-2,2,3-trimethylcyclopentan-1-one;(13S,16R,17R)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol (PubChem CID 158556570) has the molecular formula C88H111BrO13 and a molecular weight of 1456.75 g/mol. Its IUPAC name is (13S)-16-bromo-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;cis-(1R,2R)-3,3,4-trimethylcyclopentane-1,2-diol;(13S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;(5R)-5-hydroxy-2,2,3-trimethylcyclopentan-1-one;(13S,16R,17R)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol.

Molecular Properties

• Compound Name: (13S)-16-bromo-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;cis-(1R,2R)-3,3,4-trimethylcyclopentane-1,2-diol;(13S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;(5R)-5-hydroxy-2,2,3-trimethylcyclopentan-1-one;(13S,16R,17R)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol
• PubChem CID: 158556570
• Molecular Formula: C88H111BrO13
• Molecular Weight: 1456.75 g/mol
• Exact Mass: 1454.72
• IUPAC Name: (13S)-16-bromo-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;cis-(1R,2R)-3,3,4-trimethylcyclopentane-1,2-diol;(13S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;(5R)-5-hydroxy-2,2,3-trimethylcyclopentan-1-one;(13S,16R,17R)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol
• SMILES: CC1C[C@@H](O)C(=O)C1(C)C.CC1C[C@@H](O)[C@H](O)C1(C)C.C[C@]12CCC3=C(CCc4cc(O)ccc43)C1CCC2=O.C[C@]12CCC3=C(CCc4cc(O)ccc43)C1C[C@@H](O)[C@@H]2O.C[C@]12CCC3C(=CCc4cc(O)ccc43)C1CC(Br)C2=O.C[C@]12CCC3C(=CCc4cc(O)ccc43)C1CCC2=O
• InChI: InChI=1S/C18H19BrO2.C18H22O3.2C18H20O2.C8H16O2.C8H14O2/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19)17(18)21;1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21;2*1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;2*1-5-4-6(9)7(10)8(5,2)3/h3-5,8,13,15-16,20H,2,6-7,9H2,1H3;3,5,8,15-17,19-21H,2,4,6-7,9H2,1H3;3,5,10,16,19H,2,4,6-9H2,1H3;3-5,10,14,16,19H,2,6-9H2,1H3;5-7,9-10H,4H2,1-3H3;5-6,9H,4H2,1-3H3/t13?,15?,16?,18-;15?,16-,17+,18+;16?,18-;14?,16?,18-;5?,6-,7+;5?,6-/m010011/s1
• InChIKey: HQJFWFPJOAQRPU-YNOINRIISA-N
• XLogP: 16.11
• TPSA: 250.35 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1456.75
LogP ≤ 5	16.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (13S)-16-bromo-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;cis-(1R,2R)-3,3,4-trimethylcyclopentane-1,2-diol;(13S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;(5R)-5-hydroxy-2,2,3-trimethylcyclopentan-1-one;(13S,16R,17R)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol?

The IUPAC name of (13S)-16-bromo-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;cis-(1R,2R)-3,3,4-trimethylcyclopentane-1,2-diol;(13S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;(5R)-5-hydroxy-2,2,3-trimethylcyclopentan-1-one;(13S,16R,17R)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol (CID 158556570) is (13S)-16-bromo-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;cis-(1R,2R)-3,3,4-trimethylcyclopentane-1,2-diol;(13S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;(5R)-5-hydroxy-2,2,3-trimethylcyclopentan-1-one;(13S,16R,17R)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol.

What is the SMILES notation for (13S)-16-bromo-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;cis-(1R,2R)-3,3,4-trimethylcyclopentane-1,2-diol;(13S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;(5R)-5-hydroxy-2,2,3-trimethylcyclopentan-1-one;(13S,16R,17R)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol?

The canonical SMILES for (13S)-16-bromo-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;cis-(1R,2R)-3,3,4-trimethylcyclopentane-1,2-diol;(13S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;(5R)-5-hydroxy-2,2,3-trimethylcyclopentan-1-one;(13S,16R,17R)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol is CC1C[C@@H](O)C(=O)C1(C)C.CC1C[C@@H](O)[C@H](O)C1(C)C.C[C@]12CCC3=C(CCc4cc(O)ccc43)C1CCC2=O.C[C@]12CCC3=C(CCc4cc(O)ccc43)C1C[C@@H](O)[C@@H]2O.C[C@]12CCC3C(=CCc4cc(O)ccc43)C1CC(Br)C2=O.C[C@]12CCC3C(=CCc4cc(O)ccc43)C1CCC2=O.

What is the InChIKey of (13S)-16-bromo-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;cis-(1R,2R)-3,3,4-trimethylcyclopentane-1,2-diol;(13S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;(5R)-5-hydroxy-2,2,3-trimethylcyclopentan-1-one;(13S,16R,17R)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol?

The InChIKey is HQJFWFPJOAQRPU-YNOINRIISA-N. The full InChI is InChI=1S/C18H19BrO2.C18H22O3.2C18H20O2.C8H16O2.C8H14O2/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19)17(18)21;1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21;2*1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;2*1-5-4-6(9)7(10)8(5,2)3/h3-5,8,13,15-16,20H,2,6-7,9H2,1H3;3,5,8,15-17,19-21H,2,4,6-7,9H2,1H3;3,5,10,16,19H,2,4,6-9H2,1H3;3-5,10,14,16,19H,2,6-9H2,1H3;5-7,9-10H,4H2,1-3H3;5-6,9H,4H2,1-3H3/t13?,15?,16?,18-;15?,16-,17+,18+;16?,18-;14?,16?,18-;5?,6-,7+;5?,6-/m010011/s1.

What are the key properties of (13S)-16-bromo-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;cis-(1R,2R)-3,3,4-trimethylcyclopentane-1,2-diol;(13S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;(5R)-5-hydroxy-2,2,3-trimethylcyclopentan-1-one;(13S,16R,17R)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol?

(13S)-16-bromo-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;cis-(1R,2R)-3,3,4-trimethylcyclopentane-1,2-diol;(13S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;(5R)-5-hydroxy-2,2,3-trimethylcyclopentan-1-one;(13S,16R,17R)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol has a molecular weight of 1456.75 g/mol, XLogP of 16.11, 0 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (13S)-16-bromo-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;cis-(1R,2R)-3,3,4-trimethylcyclopentane-1,2-diol;(13S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;(5R)-5-hydroxy-2,2,3-trimethylcyclopentan-1-one;(13S,16R,17R)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol is sourced from PubChem (CID 158556570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).