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

C35H60O3SSi — CID 70008626

IUPAC(9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCCC(O)(CC)CCCSC(C)C1=CC[C@H]2C3=CC=C4CC(O)CC(O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H60O3SSi/c1-11-35(37,12-2)19-13-21-39-24(3)28-16-17-29-27-15-14-25-22-26(36)23-31(38-40(9,10)32(4,5)6)34(25,8)30(27)18-20-33(28,29)7/h14-16,24,26,29-31,36-37H,11-13,17-23H2,1-10H3/t24?,26?,29-,30-,31?,33+,34-/m0/s1
InChIKeyXVAHKZOZZBRTHI-AJFAHMBLSA-N
MW589.02 g/mol
LogP9.22
Rot. Bonds10

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

(9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 70008626) has the molecular formula C35H60O3SSi and a molecular weight of 589.02 g/mol. Its IUPAC name is (9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID70008626
Molecular FormulaC35H60O3SSi
Molecular Weight589.02 g/mol
Exact Mass588.40
IUPAC Name(9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCCC(O)(CC)CCCSC(C)C1=CC[C@H]2C3=CC=C4CC(O)CC(O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H60O3SSi/c1-11-35(37,12-2)19-13-21-39-24(3)28-16-17-29-27-15-14-25-22-26(36)23-31(38-40(9,10)32(4,5)6)34(25,8)30(27)18-20-33(28,29)7/h14-16,24,26,29-31,36-37H,11-13,17-23H2,1-10H3/t24?,26?,29-,30-,31?,33+,34-/m0/s1
InChIKeyXVAHKZOZZBRTHI-AJFAHMBLSA-N
XLogP9.22
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.02
LogP ≤ 59.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 70008626) is (9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol is CCC(O)(CC)CCCSC(C)C1=CC[C@H]2C3=CC=C4CC(O)CC(O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is XVAHKZOZZBRTHI-AJFAHMBLSA-N. The full InChI is InChI=1S/C35H60O3SSi/c1-11-35(37,12-2)19-13-21-39-24(3)28-16-17-29-27-15-14-25-22-26(36)23-31(38-40(9,10)32(4,5)6)34(25,8)30(27)18-20-33(28,29)7/h14-16,24,26,29-31,36-37H,11-13,17-23H2,1-10H3/t24?,26?,29-,30-,31?,33+,34-/m0/s1.
What are the key properties of (9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol?
(9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 589.02 g/mol, XLogP of 9.22, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 70008626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).