(5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;triphenylphosphane;hydrobromide

C42H58BrP — CID 173354011

IUPAC(5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;triphenylphosphane;hydrobromide
SMILESBr.CCC[C@@H](C)[C@H]1CCC2C3CC[C@@H]4CCCC[C@]4(C)C3CC[C@@]21C.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H42.C18H15P.BrH/c1-5-8-17(2)20-12-13-21-19-11-10-18-9-6-7-15-23(18,3)22(19)14-16-24(20,21)4;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h17-22H,5-16H2,1-4H3;1-15H;1H/t17-,18+,19?,20-,21?,22?,23+,24-;;/m1../s1
InChIKeyFAXXVPWYDGCZRC-PDMCJWFGSA-N
MW673.80 g/mol
LogP11.49
Rot. Bonds6

About (5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;triphenylphosphane;hydrobromide

(5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;triphenylphosphane;hydrobromide (PubChem CID 173354011) has the molecular formula C42H58BrP and a molecular weight of 673.80 g/mol. Its IUPAC name is (5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;triphenylphosphane;hydrobromide.

Molecular Properties

Compound Name(5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;triphenylphosphane;hydrobromide
PubChem CID173354011
Molecular FormulaC42H58BrP
Molecular Weight673.80 g/mol
Exact Mass672.35
IUPAC Name(5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;triphenylphosphane;hydrobromide
SMILESBr.CCC[C@@H](C)[C@H]1CCC2C3CC[C@@H]4CCCC[C@]4(C)C3CC[C@@]21C.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H42.C18H15P.BrH/c1-5-8-17(2)20-12-13-21-19-11-10-18-9-6-7-15-23(18,3)22(19)14-16-24(20,21)4;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h17-22H,5-16H2,1-4H3;1-15H;1H/t17-,18+,19?,20-,21?,22?,23+,24-;;/m1../s1
InChIKeyFAXXVPWYDGCZRC-PDMCJWFGSA-N
XLogP11.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.80
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;triphenylphosphane;hydrobromide with MolForge

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Related Compounds

(5S,10S,13R,17R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 59914835
(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenylpentan-1-one
CID 141065738
butane;ethane;17-[(2R)-heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hexane
CID 145429381
17-[(2R)-butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145358699
(10S,13S)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 6431250
(8R,9S,10S,13R,14S,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 101017207
(10R,13S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 6431239
(5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 6857460
(8R,9S,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 101017203
(3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-ol;ethane
CID 145429423
(10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 166052269
(5S,8R,9S,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 91873736

Frequently Asked Questions

What is the IUPAC name of (5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;triphenylphosphane;hydrobromide?
The IUPAC name of (5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;triphenylphosphane;hydrobromide (CID 173354011) is (5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;triphenylphosphane;hydrobromide.
What is the SMILES notation for (5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;triphenylphosphane;hydrobromide?
The canonical SMILES for (5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;triphenylphosphane;hydrobromide is Br.CCC[C@@H](C)[C@H]1CCC2C3CC[C@@H]4CCCC[C@]4(C)C3CC[C@@]21C.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;triphenylphosphane;hydrobromide?
The InChIKey is FAXXVPWYDGCZRC-PDMCJWFGSA-N. The full InChI is InChI=1S/C24H42.C18H15P.BrH/c1-5-8-17(2)20-12-13-21-19-11-10-18-9-6-7-15-23(18,3)22(19)14-16-24(20,21)4;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h17-22H,5-16H2,1-4H3;1-15H;1H/t17-,18+,19?,20-,21?,22?,23+,24-;;/m1../s1.
What are the key properties of (5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;triphenylphosphane;hydrobromide?
(5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;triphenylphosphane;hydrobromide has a molecular weight of 673.80 g/mol, XLogP of 11.49, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;triphenylphosphane;hydrobromide is sourced from PubChem (CID 173354011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).