(3S,5R,8S,9S,10R,13S,14S)-5-bromo-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

C19H29BrO3 — CID 70604979

IUPAC(3S,5R,8S,9S,10R,13S,14S)-5-bromo-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@]4(Br)C[C@@H](O)CC[C@]34CO)[C@@H]1CCC2=O
InChIInChI=1S/C19H29BrO3/c1-17-7-6-15-13(14(17)2-3-16(17)23)5-9-19(20)10-12(22)4-8-18(15,19)11-21/h12-15,21-22H,2-11H2,1H3/t12-,13-,14-,15-,17-,18-,19+/m0/s1
InChIKeyXBTOADKZRRCJQZ-FQRJZAEESA-N
MW385.34 g/mol
LogP3.45
Rot. Bonds1

About (3S,5R,8S,9S,10R,13S,14S)-5-bromo-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

(3S,5R,8S,9S,10R,13S,14S)-5-bromo-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 70604979) has the molecular formula C19H29BrO3 and a molecular weight of 385.34 g/mol. Its IUPAC name is (3S,5R,8S,9S,10R,13S,14S)-5-bromo-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3S,5R,8S,9S,10R,13S,14S)-5-bromo-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID70604979
Molecular FormulaC19H29BrO3
Molecular Weight385.34 g/mol
Exact Mass384.13
IUPAC Name(3S,5R,8S,9S,10R,13S,14S)-5-bromo-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@]4(Br)C[C@@H](O)CC[C@]34CO)[C@@H]1CCC2=O
InChIInChI=1S/C19H29BrO3/c1-17-7-6-15-13(14(17)2-3-16(17)23)5-9-19(20)10-12(22)4-8-18(15,19)11-21/h12-15,21-22H,2-11H2,1H3/t12-,13-,14-,15-,17-,18-,19+/m0/s1
InChIKeyXBTOADKZRRCJQZ-FQRJZAEESA-N
XLogP3.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,5R,8S,9S,10R,13S,14S)-5-bromo-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

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CID 7056472

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8S,9S,10R,13S,14S)-5-bromo-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (3S,5R,8S,9S,10R,13S,14S)-5-bromo-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 70604979) is (3S,5R,8S,9S,10R,13S,14S)-5-bromo-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3S,5R,8S,9S,10R,13S,14S)-5-bromo-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3S,5R,8S,9S,10R,13S,14S)-5-bromo-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@H]3[C@@H](CC[C@@]4(Br)C[C@@H](O)CC[C@]34CO)[C@@H]1CCC2=O.
What is the InChIKey of (3S,5R,8S,9S,10R,13S,14S)-5-bromo-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is XBTOADKZRRCJQZ-FQRJZAEESA-N. The full InChI is InChI=1S/C19H29BrO3/c1-17-7-6-15-13(14(17)2-3-16(17)23)5-9-19(20)10-12(22)4-8-18(15,19)11-21/h12-15,21-22H,2-11H2,1H3/t12-,13-,14-,15-,17-,18-,19+/m0/s1.
What are the key properties of (3S,5R,8S,9S,10R,13S,14S)-5-bromo-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
(3S,5R,8S,9S,10R,13S,14S)-5-bromo-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 385.34 g/mol, XLogP of 3.45, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8S,9S,10R,13S,14S)-5-bromo-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 70604979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).