(7S,8S,9S,10S,13S,14S)-7-bromo-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1-diol

C19H29BrO2 — CID 67768221

IUPAC(7S,8S,9S,10S,13S,14S)-7-bromo-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1-diol
SMILESC[C@@]12CCC[C@H]1[C@@H]1[C@@H](Br)CC3CC=CC(O)(O)[C@]3(C)[C@H]1CC2
InChIInChI=1S/C19H29BrO2/c1-17-8-4-6-13(17)16-14(7-10-17)18(2)12(11-15(16)20)5-3-9-19(18,21)22/h3,9,12-16,21-22H,4-8,10-11H2,1-2H3/t12?,13-,14-,15-,16-,17-,18-/m0/s1
InChIKeyJKRFNMDDBKBRHY-UREASMCTSA-N
MW369.34 g/mol
LogP4.25
Rot. Bonds

About (7S,8S,9S,10S,13S,14S)-7-bromo-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1-diol

(7S,8S,9S,10S,13S,14S)-7-bromo-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1-diol (PubChem CID 67768221) has the molecular formula C19H29BrO2 and a molecular weight of 369.34 g/mol. Its IUPAC name is (7S,8S,9S,10S,13S,14S)-7-bromo-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1-diol.

Molecular Properties

Compound Name(7S,8S,9S,10S,13S,14S)-7-bromo-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1-diol
PubChem CID67768221
Molecular FormulaC19H29BrO2
Molecular Weight369.34 g/mol
Exact Mass368.14
IUPAC Name(7S,8S,9S,10S,13S,14S)-7-bromo-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1-diol
SMILESC[C@@]12CCC[C@H]1[C@@H]1[C@@H](Br)CC3CC=CC(O)(O)[C@]3(C)[C@H]1CC2
InChIInChI=1S/C19H29BrO2/c1-17-8-4-6-13(17)16-14(7-10-17)18(2)12(11-15(16)20)5-3-9-19(18,21)22/h3,9,12-16,21-22H,4-8,10-11H2,1-2H3/t12?,13-,14-,15-,16-,17-,18-/m0/s1
InChIKeyJKRFNMDDBKBRHY-UREASMCTSA-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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (7S,8S,9S,10S,13S,14S)-7-bromo-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7S,8S,9S,10S,13S,14S)-7-bromo-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1-diol?
The IUPAC name of (7S,8S,9S,10S,13S,14S)-7-bromo-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1-diol (CID 67768221) is (7S,8S,9S,10S,13S,14S)-7-bromo-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1-diol.
What is the SMILES notation for (7S,8S,9S,10S,13S,14S)-7-bromo-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1-diol?
The canonical SMILES for (7S,8S,9S,10S,13S,14S)-7-bromo-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1-diol is C[C@@]12CCC[C@H]1[C@@H]1[C@@H](Br)CC3CC=CC(O)(O)[C@]3(C)[C@H]1CC2.
What is the InChIKey of (7S,8S,9S,10S,13S,14S)-7-bromo-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1-diol?
The InChIKey is JKRFNMDDBKBRHY-UREASMCTSA-N. The full InChI is InChI=1S/C19H29BrO2/c1-17-8-4-6-13(17)16-14(7-10-17)18(2)12(11-15(16)20)5-3-9-19(18,21)22/h3,9,12-16,21-22H,4-8,10-11H2,1-2H3/t12?,13-,14-,15-,16-,17-,18-/m0/s1.
What are the key properties of (7S,8S,9S,10S,13S,14S)-7-bromo-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1-diol?
(7S,8S,9S,10S,13S,14S)-7-bromo-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1-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 (7S,8S,9S,10S,13S,14S)-7-bromo-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1-diol is sourced from PubChem (CID 67768221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).