(1S,3R,9S,10R,13S,14R,16R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol

C41H76O4SSi2 — CID 18666025

IUPAC(1S,3R,9S,10R,13S,14R,16R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol
SMILESCCC(O)(CC)CCCS[C@@H](C)[C@H]1[C@H](O)C[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/C41H76O4SSi2/c1-16-41(43,17-2)22-18-24-46-28(3)36-34(42)27-33-31-20-19-29-25-30(44-47(12,13)37(4,5)6)26-35(45-48(14,15)38(7,8)9)40(29,11)32(31)21-23-39(33,36)10/h19-20,28,30,32-36,42-43H,16-18,21-27H2,1-15H3/t28-,30+,32-,33-,34+,35-,36-,39-,40-/m0/s1
InChIKeyWENQTYLHPLBZAK-ZHVHRQGPSA-N
MW721.29 g/mol
LogP11.30
Rot. Bonds12

About (1S,3R,9S,10R,13S,14R,16R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol

(1S,3R,9S,10R,13S,14R,16R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol (PubChem CID 18666025) has the molecular formula C41H76O4SSi2 and a molecular weight of 721.29 g/mol. Its IUPAC name is (1S,3R,9S,10R,13S,14R,16R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol.

Molecular Properties

Compound Name(1S,3R,9S,10R,13S,14R,16R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol
PubChem CID18666025
Molecular FormulaC41H76O4SSi2
Molecular Weight721.29 g/mol
Exact Mass720.50
IUPAC Name(1S,3R,9S,10R,13S,14R,16R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol
SMILESCCC(O)(CC)CCCS[C@@H](C)[C@H]1[C@H](O)C[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/C41H76O4SSi2/c1-16-41(43,17-2)22-18-24-46-28(3)36-34(42)27-33-31-20-19-29-25-30(44-47(12,13)37(4,5)6)26-35(45-48(14,15)38(7,8)9)40(29,11)32(31)21-23-39(33,36)10/h19-20,28,30,32-36,42-43H,16-18,21-27H2,1-15H3/t28-,30+,32-,33-,34+,35-,36-,39-,40-/m0/s1
InChIKeyWENQTYLHPLBZAK-ZHVHRQGPSA-N
XLogP11.30
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.29
LogP ≤ 511.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3R,9S,10R,13S,14R,16R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,9S,10R,13S,14R,16R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol?
The IUPAC name of (1S,3R,9S,10R,13S,14R,16R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol (CID 18666025) is (1S,3R,9S,10R,13S,14R,16R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol.
What is the SMILES notation for (1S,3R,9S,10R,13S,14R,16R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol?
The canonical SMILES for (1S,3R,9S,10R,13S,14R,16R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol is CCC(O)(CC)CCCS[C@@H](C)[C@H]1[C@H](O)C[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 (1S,3R,9S,10R,13S,14R,16R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol?
The InChIKey is WENQTYLHPLBZAK-ZHVHRQGPSA-N. The full InChI is InChI=1S/C41H76O4SSi2/c1-16-41(43,17-2)22-18-24-46-28(3)36-34(42)27-33-31-20-19-29-25-30(44-47(12,13)37(4,5)6)26-35(45-48(14,15)38(7,8)9)40(29,11)32(31)21-23-39(33,36)10/h19-20,28,30,32-36,42-43H,16-18,21-27H2,1-15H3/t28-,30+,32-,33-,34+,35-,36-,39-,40-/m0/s1.
What are the key properties of (1S,3R,9S,10R,13S,14R,16R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol?
(1S,3R,9S,10R,13S,14R,16R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol has a molecular weight of 721.29 g/mol, XLogP of 11.30, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,9S,10R,13S,14R,16R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol is sourced from PubChem (CID 18666025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).