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

C33H54O3SSi — CID 12020043

IUPAC(1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(E)-4-hydroxy-4-methylpent-2-enyl]sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@H](SC/C=C/C(C)(C)O)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
InChIInChI=1S/C33H54O3SSi/c1-22(37-19-11-17-31(5,6)35)26-14-15-27-25-13-12-23-20-24(34)21-29(36-38(9,10)30(2,3)4)33(23,8)28(25)16-18-32(26,27)7/h11-14,17,22,24,27-29,34-35H,15-16,18-21H2,1-10H3/b17-11+/t22-,24+,27-,28-,29-,32+,33-/m0/s1
InChIKeySNRDGKVYDLKWDH-NDJSCLBOSA-N
MW558.95 g/mol
LogP8.22
Rot. Bonds7

About (1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(E)-4-hydroxy-4-methylpent-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-hydroxy-4-methylpent-2-enyl]sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 12020043) has the molecular formula C33H54O3SSi and a molecular weight of 558.95 g/mol. Its IUPAC name is (1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(E)-4-hydroxy-4-methylpent-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-hydroxy-4-methylpent-2-enyl]sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID12020043
Molecular FormulaC33H54O3SSi
Molecular Weight558.95 g/mol
Exact Mass558.36
IUPAC Name(1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(E)-4-hydroxy-4-methylpent-2-enyl]sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@H](SC/C=C/C(C)(C)O)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
InChIInChI=1S/C33H54O3SSi/c1-22(37-19-11-17-31(5,6)35)26-14-15-27-25-13-12-23-20-24(34)21-29(36-38(9,10)30(2,3)4)33(23,8)28(25)16-18-32(26,27)7/h11-14,17,22,24,27-29,34-35H,15-16,18-21H2,1-10H3/b17-11+/t22-,24+,27-,28-,29-,32+,33-/m0/s1
InChIKeySNRDGKVYDLKWDH-NDJSCLBOSA-N
XLogP8.22
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.95
LogP ≤ 58.22
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-hydroxy-4-methylpent-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-hydroxy-4-methylpent-2-enyl]sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 12020043) is (1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(E)-4-hydroxy-4-methylpent-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-hydroxy-4-methylpent-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-hydroxy-4-methylpent-2-enyl]sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@H](SC/C=C/C(C)(C)O)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.
What is the InChIKey of (1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(E)-4-hydroxy-4-methylpent-2-enyl]sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is SNRDGKVYDLKWDH-NDJSCLBOSA-N. The full InChI is InChI=1S/C33H54O3SSi/c1-22(37-19-11-17-31(5,6)35)26-14-15-27-25-13-12-23-20-24(34)21-29(36-38(9,10)30(2,3)4)33(23,8)28(25)16-18-32(26,27)7/h11-14,17,22,24,27-29,34-35H,15-16,18-21H2,1-10H3/b17-11+/t22-,24+,27-,28-,29-,32+,33-/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-hydroxy-4-methylpent-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-hydroxy-4-methylpent-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 558.95 g/mol, XLogP of 8.22, 7 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-hydroxy-4-methylpent-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 12020043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).