S-(4-methylphenyl) (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbothioate

C37H52O3S — CID 71814250

IUPACS-(4-methylphenyl) (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbothioate
SMILESCc1ccc(SC(=O)[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]3C2)cc1
InChIInChI=1S/C37H52O3S/c1-23-9-11-24(12-10-23)41-31(40)34(5)18-17-33(4)19-20-36(7)25(26(33)22-34)21-27(38)30-35(6)15-14-29(39)32(2,3)28(35)13-16-37(30,36)8/h9-12,21,26,28-30,39H,13-20,22H2,1-8H3/t26-,28-,29-,30+,33+,34-,35-,36+,37+/m0/s1
InChIKeyLESLKQMGMHRXDP-CJBAOGIUSA-N
MW576.89 g/mol
LogP8.96
Rot. Bonds2

About S-(4-methylphenyl) (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbothioate

S-(4-methylphenyl) (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbothioate (PubChem CID 71814250) has the molecular formula C37H52O3S and a molecular weight of 576.89 g/mol. Its IUPAC name is S-(4-methylphenyl) (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbothioate.

Molecular Properties

Compound NameS-(4-methylphenyl) (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbothioate
PubChem CID71814250
Molecular FormulaC37H52O3S
Molecular Weight576.89 g/mol
Exact Mass576.36
IUPAC NameS-(4-methylphenyl) (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbothioate
SMILESCc1ccc(SC(=O)[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]3C2)cc1
InChIInChI=1S/C37H52O3S/c1-23-9-11-24(12-10-23)41-31(40)34(5)18-17-33(4)19-20-36(7)25(26(33)22-34)21-27(38)30-35(6)15-14-29(39)32(2,3)28(35)13-16-37(30,36)8/h9-12,21,26,28-30,39H,13-20,22H2,1-8H3/t26-,28-,29-,30+,33+,34-,35-,36+,37+/m0/s1
InChIKeyLESLKQMGMHRXDP-CJBAOGIUSA-N
XLogP8.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.89
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-(4-methylphenyl) (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbothioate with MolForge

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

Launch Full Analysis

Related Compounds

(2S,4aS,6aR,6aS,6bR,8aR,10R,11E,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-11-[(4-methylsulfanylphenyl)methylidene]-13-oxo-1,3,4,5,6,6a,7,8,8a,10,12,14b-dodecahydropicene-2-carboxylic acid
CID 168299093
(2S,4aS,6aR,6aS,6bR,8aR,11E,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-11-[(4-methylsulfanylphenyl)methylidene]-10,13-dioxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid
CID 168299570
(2S,4aS,6aR,6aS,6bR,8aR,10R,11E,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-11-[(5-methylthiophen-2-yl)methylidene]-13-oxo-1,3,4,5,6,6a,7,8,8a,10,12,14b-dodecahydropicene-2-carboxylic acid
CID 168299869
(8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-16-(4-methylphenyl)sulfanyl-17-methylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57178204
9-Fluoro-11beta-hydroxy-17-(phenylthio)androsta-1,4,16-trien-3-one
CID 70524827
(8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-phenylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70524829
(11beta)-9-Fluoro-11-hydroxy-16-[(4-methylphenyl)thio]-17-(methylthio)androsta-1,4,16-trien-3-one
CID 70564755
(5R,7S)-8-ethyl-7-methyl-5-[4-(4-methylsulfanylphenyl)phenyl]-7-[(1S)-2,2,3,3,3-pentafluoro-1-hydroxypropyl]-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one
CID 88985375
(5R,6aS,8R)-7-hydroxy-6a-methyl-5-[4-(4-methylsulfanylphenyl)phenyl]-8-(1,1,2,2,2-pentafluoroethyl)-3,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydrochrysen-2-one
CID 144123858
1-[(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]-3-(3-fluorophenyl)propan-1-one
CID 149163707
1-[(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]-3-(4-fluorophenyl)propan-1-one
CID 153028599
1-[(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]-3-(2-fluorophenyl)propan-1-one
CID 157414338

Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbothioate?
The IUPAC name of S-(4-methylphenyl) (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbothioate (CID 71814250) is S-(4-methylphenyl) (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbothioate.
What is the SMILES notation for S-(4-methylphenyl) (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbothioate?
The canonical SMILES for S-(4-methylphenyl) (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbothioate is Cc1ccc(SC(=O)[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]3C2)cc1.
What is the InChIKey of S-(4-methylphenyl) (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbothioate?
The InChIKey is LESLKQMGMHRXDP-CJBAOGIUSA-N. The full InChI is InChI=1S/C37H52O3S/c1-23-9-11-24(12-10-23)41-31(40)34(5)18-17-33(4)19-20-36(7)25(26(33)22-34)21-27(38)30-35(6)15-14-29(39)32(2,3)28(35)13-16-37(30,36)8/h9-12,21,26,28-30,39H,13-20,22H2,1-8H3/t26-,28-,29-,30+,33+,34-,35-,36+,37+/m0/s1.
What are the key properties of S-(4-methylphenyl) (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbothioate?
S-(4-methylphenyl) (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbothioate has a molecular weight of 576.89 g/mol, XLogP of 8.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbothioate is sourced from PubChem (CID 71814250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).