S-(2-methylpropyl) (2S)-2-[(3S,8R,9S,10R,13S,14S,16R,17S)-3-[tert-butyl(dimethyl)silyl]oxy-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propanethioate

C32H56O4SSi — CID 11721065

IUPACS-(2-methylpropyl) (2S)-2-[(3S,8R,9S,10R,13S,14S,16R,17S)-3-[tert-butyl(dimethyl)silyl]oxy-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propanethioate
SMILESCC(C)CSC(=O)[C@@H](C)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C32H56O4SSi/c1-20(2)19-37-28(34)21(3)32(35)27(33)18-26-24-12-11-22-17-23(36-38(9,10)29(4,5)6)13-15-30(22,7)25(24)14-16-31(26,32)8/h11,20-21,23-27,33,35H,12-19H2,1-10H3/t21-,23+,24-,25+,26+,27-,30+,31+,32-/m1/s1
InChIKeyIOCAYVXUGONVFP-BEEWXMIKSA-N
MW564.95 g/mol
LogP7.59
Rot. Bonds6

About S-(2-methylpropyl) (2S)-2-[(3S,8R,9S,10R,13S,14S,16R,17S)-3-[tert-butyl(dimethyl)silyl]oxy-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propanethioate

S-(2-methylpropyl) (2S)-2-[(3S,8R,9S,10R,13S,14S,16R,17S)-3-[tert-butyl(dimethyl)silyl]oxy-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propanethioate (PubChem CID 11721065) has the molecular formula C32H56O4SSi and a molecular weight of 564.95 g/mol. Its IUPAC name is S-(2-methylpropyl) (2S)-2-[(3S,8R,9S,10R,13S,14S,16R,17S)-3-[tert-butyl(dimethyl)silyl]oxy-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propanethioate.

Molecular Properties

Compound NameS-(2-methylpropyl) (2S)-2-[(3S,8R,9S,10R,13S,14S,16R,17S)-3-[tert-butyl(dimethyl)silyl]oxy-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propanethioate
PubChem CID11721065
Molecular FormulaC32H56O4SSi
Molecular Weight564.95 g/mol
Exact Mass564.37
IUPAC NameS-(2-methylpropyl) (2S)-2-[(3S,8R,9S,10R,13S,14S,16R,17S)-3-[tert-butyl(dimethyl)silyl]oxy-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propanethioate
SMILESCC(C)CSC(=O)[C@@H](C)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C32H56O4SSi/c1-20(2)19-37-28(34)21(3)32(35)27(33)18-26-24-12-11-22-17-23(36-38(9,10)29(4,5)6)13-15-30(22,7)25(24)14-16-31(26,32)8/h11,20-21,23-27,33,35H,12-19H2,1-10H3/t21-,23+,24-,25+,26+,27-,30+,31+,32-/m1/s1
InChIKeyIOCAYVXUGONVFP-BEEWXMIKSA-N
XLogP7.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.95
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-(2-methylpropyl) (2S)-2-[(3S,8R,9S,10R,13S,14S,16R,17S)-3-[tert-butyl(dimethyl)silyl]oxy-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propanethioate with MolForge

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Related Compounds

(8S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 134969192
2-O-[(1S)-1-[(8S,9S,10R,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 1-O-ethyl oxalate
CID 174147366
(3S,8R,9S,10R,13S,14S,16R,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-17-(3-methylbutyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16,17-diol
CID 11721426
1-[(3R,8R,9R,10R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 124914869
[(2R,6R)-6-[(3S,8S,9S,10R,13S,14S,16S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] 2,2-dimethylpropanoate
CID 135011605
1-[(3S,8S,9S,10R,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl](214C)ethanone
CID 10342793
(2R)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
CID 25057172
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2S)-but-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane
CID 89249828
1-[(3S,8R,9R,10R,13R,14R,16R,17S)-3-[tert-butyl(dimethyl)silyl]oxy-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 124903415
1-[(3R,8S,9R,10R,13R,14R,16R,17S)-3-[tert-butyl(dimethyl)silyl]oxy-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 124915556
1-[(16R)-3-[tert-butyl(dimethyl)silyl]oxy-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 17384158
tert-butyl-[[(3S,10R,13R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 71506213

Frequently Asked Questions

What is the IUPAC name of S-(2-methylpropyl) (2S)-2-[(3S,8R,9S,10R,13S,14S,16R,17S)-3-[tert-butyl(dimethyl)silyl]oxy-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propanethioate?
The IUPAC name of S-(2-methylpropyl) (2S)-2-[(3S,8R,9S,10R,13S,14S,16R,17S)-3-[tert-butyl(dimethyl)silyl]oxy-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propanethioate (CID 11721065) is S-(2-methylpropyl) (2S)-2-[(3S,8R,9S,10R,13S,14S,16R,17S)-3-[tert-butyl(dimethyl)silyl]oxy-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propanethioate.
What is the SMILES notation for S-(2-methylpropyl) (2S)-2-[(3S,8R,9S,10R,13S,14S,16R,17S)-3-[tert-butyl(dimethyl)silyl]oxy-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propanethioate?
The canonical SMILES for S-(2-methylpropyl) (2S)-2-[(3S,8R,9S,10R,13S,14S,16R,17S)-3-[tert-butyl(dimethyl)silyl]oxy-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propanethioate is CC(C)CSC(=O)[C@@H](C)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of S-(2-methylpropyl) (2S)-2-[(3S,8R,9S,10R,13S,14S,16R,17S)-3-[tert-butyl(dimethyl)silyl]oxy-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propanethioate?
The InChIKey is IOCAYVXUGONVFP-BEEWXMIKSA-N. The full InChI is InChI=1S/C32H56O4SSi/c1-20(2)19-37-28(34)21(3)32(35)27(33)18-26-24-12-11-22-17-23(36-38(9,10)29(4,5)6)13-15-30(22,7)25(24)14-16-31(26,32)8/h11,20-21,23-27,33,35H,12-19H2,1-10H3/t21-,23+,24-,25+,26+,27-,30+,31+,32-/m1/s1.
What are the key properties of S-(2-methylpropyl) (2S)-2-[(3S,8R,9S,10R,13S,14S,16R,17S)-3-[tert-butyl(dimethyl)silyl]oxy-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propanethioate?
S-(2-methylpropyl) (2S)-2-[(3S,8R,9S,10R,13S,14S,16R,17S)-3-[tert-butyl(dimethyl)silyl]oxy-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propanethioate has a molecular weight of 564.95 g/mol, XLogP of 7.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methylpropyl) (2S)-2-[(3S,8R,9S,10R,13S,14S,16R,17S)-3-[tert-butyl(dimethyl)silyl]oxy-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propanethioate is sourced from PubChem (CID 11721065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).