(3S,5R,7R,8S,9S,10S,13S,14S)-1-bromo-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

C19H29BrO3 — CID 70211070

IUPAC(3S,5R,7R,8S,9S,10S,13S,14S)-1-bromo-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12C(Br)C[C@@H](O)C[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H29BrO3/c1-18-6-5-13-17(12(18)3-4-16(18)23)14(22)8-10-7-11(21)9-15(20)19(10,13)2/h10-15,17,21-22H,3-9H2,1-2H3/t10-,11+,12+,13+,14-,15?,17+,18+,19+/m1/s1
InChIKeyDHQVCUQOCWGFDZ-YJSXWHTDSA-N
MW385.34 g/mol
LogP3.30
Rot. Bonds

About (3S,5R,7R,8S,9S,10S,13S,14S)-1-bromo-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

(3S,5R,7R,8S,9S,10S,13S,14S)-1-bromo-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 70211070) has the molecular formula C19H29BrO3 and a molecular weight of 385.34 g/mol. Its IUPAC name is (3S,5R,7R,8S,9S,10S,13S,14S)-1-bromo-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3S,5R,7R,8S,9S,10S,13S,14S)-1-bromo-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
PubChem CID70211070
Molecular FormulaC19H29BrO3
Molecular Weight385.34 g/mol
Exact Mass384.13
IUPAC Name(3S,5R,7R,8S,9S,10S,13S,14S)-1-bromo-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12C(Br)C[C@@H](O)C[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H29BrO3/c1-18-6-5-13-17(12(18)3-4-16(18)23)14(22)8-10-7-11(21)9-15(20)19(10,13)2/h10-15,17,21-22H,3-9H2,1-2H3/t10-,11+,12+,13+,14-,15?,17+,18+,19+/m1/s1
InChIKeyDHQVCUQOCWGFDZ-YJSXWHTDSA-N
XLogP3.30
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,5R,7R,8S,9S,10S,13S,14S)-1-bromo-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(3R,5R,7R,8S,9R,10S,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 125028379
(8R,9S,10S,13S,14S)-3,3,7-trihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 57493600
(3R,8R,9S,10S,13S,14S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 91521124
(3R,5R,10R,13R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 164643675
(3S,7R,10R)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 71216162
(3S,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11303
(3R,7S,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11544015
(3R,7R,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 12011802
(3R,5S,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 25322973
(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7056472
(9S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 163897462
(3R,7R,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 125462948

Frequently Asked Questions

What is the IUPAC name of (3S,5R,7R,8S,9S,10S,13S,14S)-1-bromo-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3S,5R,7R,8S,9S,10S,13S,14S)-1-bromo-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 70211070) is (3S,5R,7R,8S,9S,10S,13S,14S)-1-bromo-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3S,5R,7R,8S,9S,10S,13S,14S)-1-bromo-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3S,5R,7R,8S,9S,10S,13S,14S)-1-bromo-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is C[C@]12C(Br)C[C@@H](O)C[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (3S,5R,7R,8S,9S,10S,13S,14S)-1-bromo-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is DHQVCUQOCWGFDZ-YJSXWHTDSA-N. The full InChI is InChI=1S/C19H29BrO3/c1-18-6-5-13-17(12(18)3-4-16(18)23)14(22)8-10-7-11(21)9-15(20)19(10,13)2/h10-15,17,21-22H,3-9H2,1-2H3/t10-,11+,12+,13+,14-,15?,17+,18+,19+/m1/s1.
What are the key properties of (3S,5R,7R,8S,9S,10S,13S,14S)-1-bromo-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
(3S,5R,7R,8S,9S,10S,13S,14S)-1-bromo-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 385.34 g/mol, XLogP of 3.30, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,7R,8S,9S,10S,13S,14S)-1-bromo-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 70211070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).