[(3S,10R,13S,17S)-17-[dimethyl(propan-2-yl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-7,2'-1,3-dioxolane]-3-yl] acetate

C28H46O5Si — CID 10206689

IUPAC[(3S,10R,13S,17S)-17-[dimethyl(propan-2-yl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-7,2'-1,3-dioxolane]-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC3(OCCO3)C3C2CC[C@@]2(C)C3CC[C@@H]2O[Si](C)(C)C(C)C)C1
InChIInChI=1S/C28H46O5Si/c1-18(2)34(6,7)33-24-9-8-22-25-23(11-13-27(22,24)5)26(4)12-10-21(32-19(3)29)16-20(26)17-28(25)30-14-15-31-28/h17-18,21-25H,8-16H2,1-7H3/t21-,22?,23?,24-,25?,26-,27-/m0/s1
InChIKeyAQZPDPAYSKTHIW-QLMFNQMASA-N
MW490.76 g/mol
LogP6.23
Rot. Bonds4

About [(3S,10R,13S,17S)-17-[dimethyl(propan-2-yl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-7,2'-1,3-dioxolane]-3-yl] acetate

[(3S,10R,13S,17S)-17-[dimethyl(propan-2-yl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-7,2'-1,3-dioxolane]-3-yl] acetate (PubChem CID 10206689) has the molecular formula C28H46O5Si and a molecular weight of 490.76 g/mol. Its IUPAC name is [(3S,10R,13S,17S)-17-[dimethyl(propan-2-yl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-7,2'-1,3-dioxolane]-3-yl] acetate.

Molecular Properties

Compound Name[(3S,10R,13S,17S)-17-[dimethyl(propan-2-yl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-7,2'-1,3-dioxolane]-3-yl] acetate
PubChem CID10206689
Molecular FormulaC28H46O5Si
Molecular Weight490.76 g/mol
Exact Mass490.31
IUPAC Name[(3S,10R,13S,17S)-17-[dimethyl(propan-2-yl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-7,2'-1,3-dioxolane]-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC3(OCCO3)C3C2CC[C@@]2(C)C3CC[C@@H]2O[Si](C)(C)C(C)C)C1
InChIInChI=1S/C28H46O5Si/c1-18(2)34(6,7)33-24-9-8-22-25-23(11-13-27(22,24)5)26(4)12-10-21(32-19(3)29)16-20(26)17-28(25)30-14-15-31-28/h17-18,21-25H,8-16H2,1-7H3/t21-,22?,23?,24-,25?,26-,27-/m0/s1
InChIKeyAQZPDPAYSKTHIW-QLMFNQMASA-N
XLogP6.23
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.76
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,10R,13S,17S)-17-[dimethyl(propan-2-yl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-7,2'-1,3-dioxolane]-3-yl] acetate with MolForge

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

Launch Full Analysis

Related Compounds

[(3S,7R,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-hydroxy-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 10916485
(3S,7S,8R,9S,10R,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-ol
CID 10918647
[(3S,3aS,5aS,5bR,8S,10aR,10bS)-3-acetyloxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluoren-8-yl] acetate
CID 10948400
[(3S,8R,9S,10R,13R,14S,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91873443
[(3R,8R,9R,10R,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11891929
[(8S,9S,10R,13S,14S,17R)-17-tert-butyl-1-dimethylsilyloxy-10,13-dimethylspiro[1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-7,2'-1,3-dioxolane]-3-yl] acetate
CID 173269194
[(8R,9R,10R,13S,14S)-17-cyclopropyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 67896756
[(1S)-1-[(3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]azanium
CID 11943939
[(3S,8R,9R,10R,13S,14R,17S)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11943938
[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14332501
methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(10R,13S)-3,17-diacetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-2-carboxylate
CID 90715599
[(3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 15485199

Frequently Asked Questions

What is the IUPAC name of [(3S,10R,13S,17S)-17-[dimethyl(propan-2-yl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-7,2'-1,3-dioxolane]-3-yl] acetate?
The IUPAC name of [(3S,10R,13S,17S)-17-[dimethyl(propan-2-yl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-7,2'-1,3-dioxolane]-3-yl] acetate (CID 10206689) is [(3S,10R,13S,17S)-17-[dimethyl(propan-2-yl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-7,2'-1,3-dioxolane]-3-yl] acetate.
What is the SMILES notation for [(3S,10R,13S,17S)-17-[dimethyl(propan-2-yl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-7,2'-1,3-dioxolane]-3-yl] acetate?
The canonical SMILES for [(3S,10R,13S,17S)-17-[dimethyl(propan-2-yl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-7,2'-1,3-dioxolane]-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC3(OCCO3)C3C2CC[C@@]2(C)C3CC[C@@H]2O[Si](C)(C)C(C)C)C1.
What is the InChIKey of [(3S,10R,13S,17S)-17-[dimethyl(propan-2-yl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-7,2'-1,3-dioxolane]-3-yl] acetate?
The InChIKey is AQZPDPAYSKTHIW-QLMFNQMASA-N. The full InChI is InChI=1S/C28H46O5Si/c1-18(2)34(6,7)33-24-9-8-22-25-23(11-13-27(22,24)5)26(4)12-10-21(32-19(3)29)16-20(26)17-28(25)30-14-15-31-28/h17-18,21-25H,8-16H2,1-7H3/t21-,22?,23?,24-,25?,26-,27-/m0/s1.
What are the key properties of [(3S,10R,13S,17S)-17-[dimethyl(propan-2-yl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-7,2'-1,3-dioxolane]-3-yl] acetate?
[(3S,10R,13S,17S)-17-[dimethyl(propan-2-yl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-7,2'-1,3-dioxolane]-3-yl] acetate has a molecular weight of 490.76 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,10R,13S,17S)-17-[dimethyl(propan-2-yl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-7,2'-1,3-dioxolane]-3-yl] acetate is sourced from PubChem (CID 10206689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).