(4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentane-1-thiol

C24H42S — CID 144664040

IUPAC(4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentane-1-thiol
SMILESC[C@H](CCCS)C1CCC2C3CCC4CCCCC4(C)C3CCC21C
InChIInChI=1S/C24H42S/c1-17(7-6-16-25)20-11-12-21-19-10-9-18-8-4-5-14-23(18,2)22(19)13-15-24(20,21)3/h17-22,25H,4-16H2,1-3H3/t17-,18?,19?,20?,21?,22?,23?,24?/m1/s1
InChIKeyPZZKEFMCQYVPMW-AVGFHRLKSA-N
MW362.67 g/mol
LogP7.38
Rot. Bonds4

About (4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentane-1-thiol

(4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentane-1-thiol (PubChem CID 144664040) has the molecular formula C24H42S and a molecular weight of 362.67 g/mol. Its IUPAC name is (4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentane-1-thiol.

Molecular Properties

Compound Name(4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentane-1-thiol
PubChem CID144664040
Molecular FormulaC24H42S
Molecular Weight362.67 g/mol
Exact Mass362.30
IUPAC Name(4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentane-1-thiol
SMILESC[C@H](CCCS)C1CCC2C3CCC4CCCCC4(C)C3CCC21C
InChIInChI=1S/C24H42S/c1-17(7-6-16-25)20-11-12-21-19-10-9-18-8-4-5-14-23(18,2)22(19)13-15-24(20,21)3/h17-22,25H,4-16H2,1-3H3/t17-,18?,19?,20?,21?,22?,23?,24?/m1/s1
InChIKeyPZZKEFMCQYVPMW-AVGFHRLKSA-N
XLogP7.38
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.67
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentane-1-thiol with MolForge

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Related Compounds

(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
(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
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methane
CID 174413492
2,16-dimethyl-15-(6-methylheptan-2-yl)tetracyclo[9.7.0.02,8.012,16]octadecane
CID 4583932
(8R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadecane
CID 45044383
(4S)-4-[(5R,8S,9R,10S,13R,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol
CID 124897386
(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;2,6,10,15,19,23-hexamethyltetracosane
CID 167615912
(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
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
(6R)-6-[(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]-2-methylheptanoyl chloride
CID 141102658
(6R)-6-[(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]-2-methylheptan-1-ol;methoxymethane
CID 69168181

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentane-1-thiol?
The IUPAC name of (4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentane-1-thiol (CID 144664040) is (4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentane-1-thiol.
What is the SMILES notation for (4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentane-1-thiol?
The canonical SMILES for (4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentane-1-thiol is C[C@H](CCCS)C1CCC2C3CCC4CCCCC4(C)C3CCC21C.
What is the InChIKey of (4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentane-1-thiol?
The InChIKey is PZZKEFMCQYVPMW-AVGFHRLKSA-N. The full InChI is InChI=1S/C24H42S/c1-17(7-6-16-25)20-11-12-21-19-10-9-18-8-4-5-14-23(18,2)22(19)13-15-24(20,21)3/h17-22,25H,4-16H2,1-3H3/t17-,18?,19?,20?,21?,22?,23?,24?/m1/s1.
What are the key properties of (4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentane-1-thiol?
(4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentane-1-thiol has a molecular weight of 362.67 g/mol, XLogP of 7.38, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentane-1-thiol is sourced from PubChem (CID 144664040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).