2-propan-2-yl-5-(4,4,13,14-tetramethyl-1,2,3,5,6,7,8,9,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)hexane-1-thiol

C30H54S — CID 139524548

IUPAC2-propan-2-yl-5-(4,4,13,14-tetramethyl-1,2,3,5,6,7,8,9,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)hexane-1-thiol
SMILESCC(C)C(CS)CCC(C)C1CCC2(C)C3CCC4C(CCCC4(C)C)C3CCC12C
InChIInChI=1S/C30H54S/c1-20(2)22(19-31)11-10-21(3)25-15-18-30(7)27-13-12-26-23(9-8-16-28(26,4)5)24(27)14-17-29(25,30)6/h20-27,31H,8-19H2,1-7H3
InChIKeyVDSXAEQXWFRLSC-UHFFFAOYSA-N
MW446.83 g/mol
LogP9.29
Rot. Bonds6

About 2-propan-2-yl-5-(4,4,13,14-tetramethyl-1,2,3,5,6,7,8,9,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)hexane-1-thiol

2-propan-2-yl-5-(4,4,13,14-tetramethyl-1,2,3,5,6,7,8,9,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)hexane-1-thiol (PubChem CID 139524548) has the molecular formula C30H54S and a molecular weight of 446.83 g/mol. Its IUPAC name is 2-propan-2-yl-5-(4,4,13,14-tetramethyl-1,2,3,5,6,7,8,9,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)hexane-1-thiol.

Molecular Properties

Compound Name2-propan-2-yl-5-(4,4,13,14-tetramethyl-1,2,3,5,6,7,8,9,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)hexane-1-thiol
PubChem CID139524548
Molecular FormulaC30H54S
Molecular Weight446.83 g/mol
Exact Mass446.39
IUPAC Name2-propan-2-yl-5-(4,4,13,14-tetramethyl-1,2,3,5,6,7,8,9,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)hexane-1-thiol
SMILESCC(C)C(CS)CCC(C)C1CCC2(C)C3CCC4C(CCCC4(C)C)C3CCC12C
InChIInChI=1S/C30H54S/c1-20(2)22(19-31)11-10-21(3)25-15-18-30(7)27-13-12-26-23(9-8-16-28(26,4)5)24(27)14-17-29(25,30)6/h20-27,31H,8-19H2,1-7H3
InChIKeyVDSXAEQXWFRLSC-UHFFFAOYSA-N
XLogP9.29
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.83
LogP ≤ 59.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-propan-2-yl-5-(4,4,13,14-tetramethyl-1,2,3,5,6,7,8,9,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)hexane-1-thiol with MolForge

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Related Compounds

(3R,3aR,5aR,5bR,13bS)-3-[(2S)-hexan-2-yl]-5a,5b,8,8,13b-pentamethyl-2,3,3a,4,5,6,7,7a,9,10,11,11a,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysene
CID 91752352
(4aR)-4,4,7,7-tetramethyl-8-(2-methylpropyl)-1,2,3,4a,5,6,8,8a-octahydronaphthalene
CID 166130480
(1S,3R,7R,8S,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylheptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane
CID 91746588
(4R,5S,8S,9S,10S,13R,14S,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 163017941
17-(5-ethyl-6-methylheptan-2-yl)-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 85292995
(3S,5S,8R,9S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R,5S)-5-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 163001612
(2R,7R,15R)-14-(5-ethyl-6-methylheptan-2-yl)-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 70671813
(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
(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
(3R,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane
CID 123557991
(3S,5R,8R,10S,13R,17R)-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]phenanthren-3-ol
CID 126582629
(8R,9S,10S,13R,14S,17R)-1-ethyl-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-tetradecahydrocyclopenta[a]phenanthren-1-ol
CID 141205069

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5-(4,4,13,14-tetramethyl-1,2,3,5,6,7,8,9,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)hexane-1-thiol?
The IUPAC name of 2-propan-2-yl-5-(4,4,13,14-tetramethyl-1,2,3,5,6,7,8,9,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)hexane-1-thiol (CID 139524548) is 2-propan-2-yl-5-(4,4,13,14-tetramethyl-1,2,3,5,6,7,8,9,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)hexane-1-thiol.
What is the SMILES notation for 2-propan-2-yl-5-(4,4,13,14-tetramethyl-1,2,3,5,6,7,8,9,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)hexane-1-thiol?
The canonical SMILES for 2-propan-2-yl-5-(4,4,13,14-tetramethyl-1,2,3,5,6,7,8,9,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)hexane-1-thiol is CC(C)C(CS)CCC(C)C1CCC2(C)C3CCC4C(CCCC4(C)C)C3CCC12C.
What is the InChIKey of 2-propan-2-yl-5-(4,4,13,14-tetramethyl-1,2,3,5,6,7,8,9,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)hexane-1-thiol?
The InChIKey is VDSXAEQXWFRLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54S/c1-20(2)22(19-31)11-10-21(3)25-15-18-30(7)27-13-12-26-23(9-8-16-28(26,4)5)24(27)14-17-29(25,30)6/h20-27,31H,8-19H2,1-7H3.
What are the key properties of 2-propan-2-yl-5-(4,4,13,14-tetramethyl-1,2,3,5,6,7,8,9,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)hexane-1-thiol?
2-propan-2-yl-5-(4,4,13,14-tetramethyl-1,2,3,5,6,7,8,9,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)hexane-1-thiol has a molecular weight of 446.83 g/mol, XLogP of 9.29, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-5-(4,4,13,14-tetramethyl-1,2,3,5,6,7,8,9,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)hexane-1-thiol is sourced from PubChem (CID 139524548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).