(8R,9R,10R,13S,14S)-17-bromo-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

C19H29BrO2 — CID 57066663

IUPAC(8R,9R,10R,13S,14S)-17-bromo-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12C=CC(O)CC1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(O)Br
InChIInChI=1S/C19H29BrO2/c1-17-8-5-13(21)11-12(17)3-4-14-15(17)6-9-18(2)16(14)7-10-19(18,20)22/h5,8,12-16,21-22H,3-4,6-7,9-11H2,1-2H3/t12?,13?,14-,15-,16+,17+,18+,19?/m1/s1
InChIKeyXJBCSIZXIKYKSJ-NVVVLNDRSA-N
MW369.34 g/mol
LogP4.25
Rot. Bonds

About (8R,9R,10R,13S,14S)-17-bromo-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

(8R,9R,10R,13S,14S)-17-bromo-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 57066663) has the molecular formula C19H29BrO2 and a molecular weight of 369.34 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-17-bromo-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-17-bromo-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID57066663
Molecular FormulaC19H29BrO2
Molecular Weight369.34 g/mol
Exact Mass368.14
IUPAC Name(8R,9R,10R,13S,14S)-17-bromo-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12C=CC(O)CC1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(O)Br
InChIInChI=1S/C19H29BrO2/c1-17-8-5-13(21)11-12(17)3-4-14-15(17)6-9-18(2)16(14)7-10-19(18,20)22/h5,8,12-16,21-22H,3-4,6-7,9-11H2,1-2H3/t12?,13?,14-,15-,16+,17+,18+,19?/m1/s1
InChIKeyXJBCSIZXIKYKSJ-NVVVLNDRSA-N
XLogP4.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9R,10R,13S,14S)-17-bromo-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(8R,9R,10R,13S,14S)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 57222001
(3S,5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 11460489
(3R,5R,10R,13S)-3-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 53476946
(3S,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 86733141
1-[(3S,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone;sulfuric acid
CID 146192930
(17-hydroxy-10,13,17-trimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 4003336
(8S,9S,10R,13S,14S,17S)-17-(2-hydroxy-4-trimethylsilylbutan-2-yl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-ol
CID 70483069
ethyl [(3R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl] carbonate
CID 11279938
trimethyl-[[(3S,5R,10R,13S,17R)-10,13,17-trimethyl-3-trimethylsilyloxy-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]silane
CID 91748442
(1S,2S,4S,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,2'-oxane]-16-ol
CID 69122264
(3R,5S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 69002908
[(5R,8R,9S,10R,13S,14R,17R)-17-amino-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-16-yl] acetate
CID 69494007

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-17-bromo-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9R,10R,13S,14S)-17-bromo-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol (CID 57066663) is (8R,9R,10R,13S,14S)-17-bromo-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,9R,10R,13S,14S)-17-bromo-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9R,10R,13S,14S)-17-bromo-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12C=CC(O)CC1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(O)Br.
What is the InChIKey of (8R,9R,10R,13S,14S)-17-bromo-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is XJBCSIZXIKYKSJ-NVVVLNDRSA-N. The full InChI is InChI=1S/C19H29BrO2/c1-17-8-5-13(21)11-12(17)3-4-14-15(17)6-9-18(2)16(14)7-10-19(18,20)22/h5,8,12-16,21-22H,3-4,6-7,9-11H2,1-2H3/t12?,13?,14-,15-,16+,17+,18+,19?/m1/s1.
What are the key properties of (8R,9R,10R,13S,14S)-17-bromo-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
(8R,9R,10R,13S,14S)-17-bromo-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 369.34 g/mol, XLogP of 4.25, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-17-bromo-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 57066663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).