[(3S,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] (4S)-5-acetyloxy-4-methylpentanoate

C45H62O6Si — CID 10897887

IUPAC[(3S,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] (4S)-5-acetyloxy-4-methylpentanoate
SMILESCC(=O)OC[C@@H](C)CCC(=O)O[C@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O
InChIInChI=1S/C45H62O6Si/c1-30(29-49-32(3)47)19-22-41(48)50-40-28-39-37-21-20-33-27-34(23-25-44(33,7)38(37)24-26-45(39,8)42(40)31(2)46)51-52(43(4,5)6,35-15-11-9-12-16-35)36-17-13-10-14-18-36/h9-18,20,30,34,37-40,42H,19,21-29H2,1-8H3/t30-,34-,37+,38-,39-,40-,42-,44-,45-/m0/s1
InChIKeyRQMVZRFGEOUUBL-WMWVZOFSSA-N
MW727.07 g/mol
LogP8.60
Rot. Bonds11

About [(3S,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] (4S)-5-acetyloxy-4-methylpentanoate

[(3S,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] (4S)-5-acetyloxy-4-methylpentanoate (PubChem CID 10897887) has the molecular formula C45H62O6Si and a molecular weight of 727.07 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] (4S)-5-acetyloxy-4-methylpentanoate.

Molecular Properties

Compound Name[(3S,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] (4S)-5-acetyloxy-4-methylpentanoate
PubChem CID10897887
Molecular FormulaC45H62O6Si
Molecular Weight727.07 g/mol
Exact Mass726.43
IUPAC Name[(3S,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] (4S)-5-acetyloxy-4-methylpentanoate
SMILESCC(=O)OC[C@@H](C)CCC(=O)O[C@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O
InChIInChI=1S/C45H62O6Si/c1-30(29-49-32(3)47)19-22-41(48)50-40-28-39-37-21-20-33-27-34(23-25-44(33,7)38(37)24-26-45(39,8)42(40)31(2)46)51-52(43(4,5)6,35-15-11-9-12-16-35)36-17-13-10-14-18-36/h9-18,20,30,34,37-40,42H,19,21-29H2,1-8H3/t30-,34-,37+,38-,39-,40-,42-,44-,45-/m0/s1
InChIKeyRQMVZRFGEOUUBL-WMWVZOFSSA-N
XLogP8.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.07
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] (4S)-5-acetyloxy-4-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] (4S)-5-acetyloxy-4-methylpentanoate?
The IUPAC name of [(3S,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] (4S)-5-acetyloxy-4-methylpentanoate (CID 10897887) is [(3S,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] (4S)-5-acetyloxy-4-methylpentanoate.
What is the SMILES notation for [(3S,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] (4S)-5-acetyloxy-4-methylpentanoate?
The canonical SMILES for [(3S,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] (4S)-5-acetyloxy-4-methylpentanoate is CC(=O)OC[C@@H](C)CCC(=O)O[C@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O.
What is the InChIKey of [(3S,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] (4S)-5-acetyloxy-4-methylpentanoate?
The InChIKey is RQMVZRFGEOUUBL-WMWVZOFSSA-N. The full InChI is InChI=1S/C45H62O6Si/c1-30(29-49-32(3)47)19-22-41(48)50-40-28-39-37-21-20-33-27-34(23-25-44(33,7)38(37)24-26-45(39,8)42(40)31(2)46)51-52(43(4,5)6,35-15-11-9-12-16-35)36-17-13-10-14-18-36/h9-18,20,30,34,37-40,42H,19,21-29H2,1-8H3/t30-,34-,37+,38-,39-,40-,42-,44-,45-/m0/s1.
What are the key properties of [(3S,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] (4S)-5-acetyloxy-4-methylpentanoate?
[(3S,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] (4S)-5-acetyloxy-4-methylpentanoate has a molecular weight of 727.07 g/mol, XLogP of 8.60, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] (4S)-5-acetyloxy-4-methylpentanoate is sourced from PubChem (CID 10897887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).