[(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

C29H48O5Si — CID 173269194

IUPAC[(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
SMILESCC(=O)OC1CC2=CC3(OCCO3)[C@H]3[C@@H]4CC[C@H](C(C)(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)C(O[SiH](C)C)C1
InChIInChI=1S/C29H48O5Si/c1-18(30)33-20-15-19-17-29(31-13-14-32-29)25-21-9-10-23(26(2,3)4)27(21,5)12-11-22(25)28(19,6)24(16-20)34-35(7)8/h17,20-25,35H,9-16H2,1-8H3/t20?,21-,22-,23+,24?,25-,27-,28-/m0/s1
InChIKeyZVRFWSWIUZVOHW-HPELWOQTSA-N
MW504.78 g/mol
LogP5.87
Rot. Bonds3

About [(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

[(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 (PubChem CID 173269194) has the molecular formula C29H48O5Si and a molecular weight of 504.78 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID173269194
Molecular FormulaC29H48O5Si
Molecular Weight504.78 g/mol
Exact Mass504.33
IUPAC Name[(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
SMILESCC(=O)OC1CC2=CC3(OCCO3)[C@H]3[C@@H]4CC[C@H](C(C)(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)C(O[SiH](C)C)C1
InChIInChI=1S/C29H48O5Si/c1-18(30)33-20-15-19-17-29(31-13-14-32-29)25-21-9-10-23(26(2,3)4)27(21,5)12-11-22(25)28(19,6)24(16-20)34-35(7)8/h17,20-25,35H,9-16H2,1-8H3/t20?,21-,22-,23+,24?,25-,27-,28-/m0/s1
InChIKeyZVRFWSWIUZVOHW-HPELWOQTSA-N
XLogP5.87
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.78
LogP ≤ 55.87
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 [(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 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

[(1S,9S,10S,14R,16S)-9-[tert-butyl(dimethyl)silyl]oxy-10-methyl-17,19-dioxapentacyclo[14.2.1.02,14.05,13.06,10]nonadec-2-en-18-yl] acetate
CID 134922549
ethyl (E)-3-[(8S,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]but-2-enoate
CID 21723232
[(4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-4-yl] acetate
CID 99577212
[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 10649954
[(8S,9S,10R,11S,13S,14S,17S)-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-13-propa-1,2-dienylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl] acetate
CID 22817697
[(10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-7-yl] acetate
CID 53865579
[(1S,3R,8S,9S,10R,13R,14S,17R)-1-acetyloxy-10,13-dimethyl-17-[(2R)-4-(2-propan-2-yl-1,3-dioxolan-2-yl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 53944078
[(13S)-7-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 54528029
[(9S,10R,13R,14R,17R)-17-[1-(1,3-dioxolan-2-yl)ethyl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 57064168
[(8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] methyl carbonate
CID 57278499
[(1S,2R,11S,12S,15R,16S)-15-[1-(1,3-dioxolan-2-yl)ethyl]-10-methoxycarbonyloxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-8-en-6-yl] acetate
CID 57283296
[(8S,9S,10R,13S,14S,17R)-17-[1-(1,3-dioxolan-2-yl)ethyl]-7-methoxycarbonyloxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 57298847

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC1CC2=CC3(OCCO3)[C@H]3[C@@H]4CC[C@H](C(C)(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)C(O[SiH](C)C)C1.
What is the InChIKey of [(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?
The InChIKey is ZVRFWSWIUZVOHW-HPELWOQTSA-N. The full InChI is InChI=1S/C29H48O5Si/c1-18(30)33-20-15-19-17-29(31-13-14-32-29)25-21-9-10-23(26(2,3)4)27(21,5)12-11-22(25)28(19,6)24(16-20)34-35(7)8/h17,20-25,35H,9-16H2,1-8H3/t20?,21-,22-,23+,24?,25-,27-,28-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 504.78 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 173269194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).