(2S)-1-[(1S)-1-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]sulfanyl-3-ethylpentan-2-ol

C40H72O3SSi2 — CID 12020093

IUPAC(2S)-1-[(1S)-1-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]sulfanyl-3-ethylpentan-2-ol
SMILESCCC(CC)[C@H](O)CS[C@@H](C)C1=CC[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C40H72O3SSi2/c1-16-28(17-2)35(41)26-44-27(3)32-20-21-33-31-19-18-29-24-30(42-45(12,13)37(4,5)6)25-36(43-46(14,15)38(7,8)9)40(29,11)34(31)22-23-39(32,33)10/h18-20,27-28,30,33-36,41H,16-17,21-26H2,1-15H3/t27-,30+,33-,34-,35+,36-,39+,40-/m0/s1
InChIKeyXIHPKIXEQKBQFT-PWAXJOCQSA-N
MW689.25 g/mol
LogP11.72
Rot. Bonds11

About (2S)-1-[(1S)-1-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]sulfanyl-3-ethylpentan-2-ol

(2S)-1-[(1S)-1-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]sulfanyl-3-ethylpentan-2-ol (PubChem CID 12020093) has the molecular formula C40H72O3SSi2 and a molecular weight of 689.25 g/mol. Its IUPAC name is (2S)-1-[(1S)-1-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]sulfanyl-3-ethylpentan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(1S)-1-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]sulfanyl-3-ethylpentan-2-ol
PubChem CID12020093
Molecular FormulaC40H72O3SSi2
Molecular Weight689.25 g/mol
Exact Mass688.47
IUPAC Name(2S)-1-[(1S)-1-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]sulfanyl-3-ethylpentan-2-ol
SMILESCCC(CC)[C@H](O)CS[C@@H](C)C1=CC[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C40H72O3SSi2/c1-16-28(17-2)35(41)26-44-27(3)32-20-21-33-31-19-18-29-24-30(42-45(12,13)37(4,5)6)25-36(43-46(14,15)38(7,8)9)40(29,11)34(31)22-23-39(32,33)10/h18-20,27-28,30,33-36,41H,16-17,21-26H2,1-15H3/t27-,30+,33-,34-,35+,36-,39+,40-/m0/s1
InChIKeyXIHPKIXEQKBQFT-PWAXJOCQSA-N
XLogP11.72
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.25
LogP ≤ 511.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1S)-1-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]sulfanyl-3-ethylpentan-2-ol?
The IUPAC name of (2S)-1-[(1S)-1-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]sulfanyl-3-ethylpentan-2-ol (CID 12020093) is (2S)-1-[(1S)-1-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]sulfanyl-3-ethylpentan-2-ol.
What is the SMILES notation for (2S)-1-[(1S)-1-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]sulfanyl-3-ethylpentan-2-ol?
The canonical SMILES for (2S)-1-[(1S)-1-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]sulfanyl-3-ethylpentan-2-ol is CCC(CC)[C@H](O)CS[C@@H](C)C1=CC[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (2S)-1-[(1S)-1-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]sulfanyl-3-ethylpentan-2-ol?
The InChIKey is XIHPKIXEQKBQFT-PWAXJOCQSA-N. The full InChI is InChI=1S/C40H72O3SSi2/c1-16-28(17-2)35(41)26-44-27(3)32-20-21-33-31-19-18-29-24-30(42-45(12,13)37(4,5)6)25-36(43-46(14,15)38(7,8)9)40(29,11)34(31)22-23-39(32,33)10/h18-20,27-28,30,33-36,41H,16-17,21-26H2,1-15H3/t27-,30+,33-,34-,35+,36-,39+,40-/m0/s1.
What are the key properties of (2S)-1-[(1S)-1-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]sulfanyl-3-ethylpentan-2-ol?
(2S)-1-[(1S)-1-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]sulfanyl-3-ethylpentan-2-ol has a molecular weight of 689.25 g/mol, XLogP of 11.72, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1S)-1-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]sulfanyl-3-ethylpentan-2-ol is sourced from PubChem (CID 12020093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).