S-[(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-phenoxybutanethioate

C37H56O2S — CID 124904576

IUPACS-[(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-phenoxybutanethioate
SMILESCC[C@H](Oc1ccccc1)C(=O)S[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C37H56O2S/c1-7-34(39-28-14-9-8-10-15-28)35(38)40-29-20-22-36(5)27(24-29)16-17-30-32-19-18-31(26(4)13-11-12-25(2)3)37(32,6)23-21-33(30)36/h8-10,14-16,25-26,29-34H,7,11-13,17-24H2,1-6H3/t26-,29-,30-,31-,32+,33-,34-,36-,37+/m0/s1
InChIKeyYEWJETVSCUWSGT-JJTXBGKASA-N
MW564.92 g/mol
LogP10.51
Rot. Bonds10

About S-[(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-phenoxybutanethioate

S-[(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-phenoxybutanethioate (PubChem CID 124904576) has the molecular formula C37H56O2S and a molecular weight of 564.92 g/mol. Its IUPAC name is S-[(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-phenoxybutanethioate.

Molecular Properties

Compound NameS-[(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-phenoxybutanethioate
PubChem CID124904576
Molecular FormulaC37H56O2S
Molecular Weight564.92 g/mol
Exact Mass564.40
IUPAC NameS-[(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-phenoxybutanethioate
SMILESCC[C@H](Oc1ccccc1)C(=O)S[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C37H56O2S/c1-7-34(39-28-14-9-8-10-15-28)35(38)40-29-20-22-36(5)27(24-29)16-17-30-32-19-18-31(26(4)13-11-12-25(2)3)37(32,6)23-21-33(30)36/h8-10,14-16,25-26,29-34H,7,11-13,17-24H2,1-6H3/t26-,29-,30-,31-,32+,33-,34-,36-,37+/m0/s1
InChIKeyYEWJETVSCUWSGT-JJTXBGKASA-N
XLogP10.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.92
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

S-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzenecarbothioate
CID 99570420
S-[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanethioate
CID 124897636
S-[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-chloroheptanethioate
CID 124904014
[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-phenoxypropanoate
CID 99570345
[(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-phenoxypropanoate
CID 11885700
S-[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] cyclohexanecarbothioate
CID 124897667
S-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] cyclohexanecarbothioate
CID 3945797
heptyl [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylformate
CID 3963446
3-[[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 91691492
10,13-dimethyl-17-(6-methylheptan-2-yl)-3-pentan-3-ylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 164904926
(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-methylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99574669
[(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 53393669

Frequently Asked Questions

What is the IUPAC name of S-[(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-phenoxybutanethioate?
The IUPAC name of S-[(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-phenoxybutanethioate (CID 124904576) is S-[(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-phenoxybutanethioate.
What is the SMILES notation for S-[(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-phenoxybutanethioate?
The canonical SMILES for S-[(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-phenoxybutanethioate is CC[C@H](Oc1ccccc1)C(=O)S[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of S-[(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-phenoxybutanethioate?
The InChIKey is YEWJETVSCUWSGT-JJTXBGKASA-N. The full InChI is InChI=1S/C37H56O2S/c1-7-34(39-28-14-9-8-10-15-28)35(38)40-29-20-22-36(5)27(24-29)16-17-30-32-19-18-31(26(4)13-11-12-25(2)3)37(32,6)23-21-33(30)36/h8-10,14-16,25-26,29-34H,7,11-13,17-24H2,1-6H3/t26-,29-,30-,31-,32+,33-,34-,36-,37+/m0/s1.
What are the key properties of S-[(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-phenoxybutanethioate?
S-[(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-phenoxybutanethioate has a molecular weight of 564.92 g/mol, XLogP of 10.51, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-phenoxybutanethioate is sourced from PubChem (CID 124904576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).