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

C35H58O3SSi — CID 12020046

IUPAC(1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(E)-4-ethyl-4-hydroxyhex-2-enyl]sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCCC(O)(/C=C/CS[C@@H](C)C1=CC[C@H]2C3=CC=C4C[C@@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C)CC
InChIInChI=1S/C35H58O3SSi/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/h13-16,19,24,26,29-31,36-37H,11-12,17-18,20-23H2,1-10H3/b19-13+/t24-,26+,29-,30-,31-,33+,34-/m0/s1
InChIKeyQTAUILFXNQRALO-GITCTUDDSA-N
MW587.00 g/mol
LogP9.00
Rot. Bonds9

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

(1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(E)-4-ethyl-4-hydroxyhex-2-enyl]sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 12020046) has the molecular formula C35H58O3SSi and a molecular weight of 587.00 g/mol. Its IUPAC name is (1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(E)-4-ethyl-4-hydroxyhex-2-enyl]sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(E)-4-ethyl-4-hydroxyhex-2-enyl]sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID12020046
Molecular FormulaC35H58O3SSi
Molecular Weight587.00 g/mol
Exact Mass586.39
IUPAC Name(1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(E)-4-ethyl-4-hydroxyhex-2-enyl]sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCCC(O)(/C=C/CS[C@@H](C)C1=CC[C@H]2C3=CC=C4C[C@@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C)CC
InChIInChI=1S/C35H58O3SSi/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/h13-16,19,24,26,29-31,36-37H,11-12,17-18,20-23H2,1-10H3/b19-13+/t24-,26+,29-,30-,31-,33+,34-/m0/s1
InChIKeyQTAUILFXNQRALO-GITCTUDDSA-N
XLogP9.00
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.00
LogP ≤ 59.00
H-Bond Donors ≤ 52
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 (1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(E)-4-ethyl-4-hydroxyhex-2-enyl]sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(E)-4-ethyl-4-hydroxyhex-2-enyl]sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 12020046) is (1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(E)-4-ethyl-4-hydroxyhex-2-enyl]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 (1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(E)-4-ethyl-4-hydroxyhex-2-enyl]sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(E)-4-ethyl-4-hydroxyhex-2-enyl]sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol is CCC(O)(/C=C/CS[C@@H](C)C1=CC[C@H]2C3=CC=C4C[C@@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C)CC.
What is the InChIKey of (1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(E)-4-ethyl-4-hydroxyhex-2-enyl]sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is QTAUILFXNQRALO-GITCTUDDSA-N. The full InChI is InChI=1S/C35H58O3SSi/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/h13-16,19,24,26,29-31,36-37H,11-12,17-18,20-23H2,1-10H3/b19-13+/t24-,26+,29-,30-,31-,33+,34-/m0/s1.
What are the key properties of (1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(E)-4-ethyl-4-hydroxyhex-2-enyl]sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol?
(1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(E)-4-ethyl-4-hydroxyhex-2-enyl]sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 587.00 g/mol, XLogP of 9.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(E)-4-ethyl-4-hydroxyhex-2-enyl]sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 12020046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).