(10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-6,7-diol

C27H48O5Si — CID 54453194

IUPAC(10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-6,7-diol
SMILESCC(C)(C)[Si](C)(C)OC1CC[C@@]2(C)C(C1)C(O)C(O)C1C2CC[C@@]2(C)C1CCC21OCCO1
InChIInChI=1S/C27H48O5Si/c1-24(2,3)33(6,7)32-17-8-11-25(4)18-9-12-26(5)19(10-13-27(26)30-14-15-31-27)21(18)23(29)22(28)20(25)16-17/h17-23,28-29H,8-16H2,1-7H3/t17?,18?,19?,20?,21?,22?,23?,25-,26+/m1/s1
InChIKeyWWJGFOUIUBTESW-HMJIIFEKSA-N
MW480.76 g/mol
LogP5.10
Rot. Bonds2

About (10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-6,7-diol

(10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-6,7-diol (PubChem CID 54453194) has the molecular formula C27H48O5Si and a molecular weight of 480.76 g/mol. Its IUPAC name is (10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-6,7-diol.

Molecular Properties

Compound Name(10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-6,7-diol
PubChem CID54453194
Molecular FormulaC27H48O5Si
Molecular Weight480.76 g/mol
Exact Mass480.33
IUPAC Name(10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-6,7-diol
SMILESCC(C)(C)[Si](C)(C)OC1CC[C@@]2(C)C(C1)C(O)C(O)C1C2CC[C@@]2(C)C1CCC21OCCO1
InChIInChI=1S/C27H48O5Si/c1-24(2,3)33(6,7)32-17-8-11-25(4)18-9-12-26(5)19(10-13-27(26)30-14-15-31-27)21(18)23(29)22(28)20(25)16-17/h17-23,28-29H,8-16H2,1-7H3/t17?,18?,19?,20?,21?,22?,23?,25-,26+/m1/s1
InChIKeyWWJGFOUIUBTESW-HMJIIFEKSA-N
XLogP5.10
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.76
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-6,7-diol with MolForge

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Related Compounds

[(4'R,7'aS)-5'-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate
CID 70643533
[(3'aS,4'R,5'S,7'aS)-5'-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol
CID 90423477
(3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol
CID 90423366
(5S,6R,7R,8S,9S,10S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-17-[(E)-4-hydroxybut-2-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 174028181
(3S,5S,6R,7R,8R,9S,10R,13S,14S,17S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-17-(1,3-thiazol-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7,17-triol
CID 131745901
[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6,17-bis(ethoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane
CID 131721281
lithium;alumane;(3R,5R,10S,12S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol;tert-butyl-[(2'S,4'R,5'R,13'R,15'R,18'S)-5',18'-dimethylspiro[1,3-dioxolane-2,6'-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane]-15'-yl]oxy-dimethylsilane;hydride;oxolane
CID 159835119
(3S,5R,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-iodo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
CID 10530296
(3S,5S,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxetane]-6-ol
CID 130231283
(6,7,17-trihydroxy-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 118691093
[(1S,2R,5S)-2-[(1R,3aS,4S,5S,7aR)-4-(hydroxymethyl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]methanol
CID 156695387
(3S,3aR,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-9a-methylspiro[1,2,3,3a,4,6,7,8-octahydrocyclopenta[8]annulene-9,2'-1,3-dioxolane]-5-one
CID 15309935

Frequently Asked Questions

What is the IUPAC name of (10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-6,7-diol?
The IUPAC name of (10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-6,7-diol (CID 54453194) is (10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-6,7-diol.
What is the SMILES notation for (10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-6,7-diol?
The canonical SMILES for (10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-6,7-diol is CC(C)(C)[Si](C)(C)OC1CC[C@@]2(C)C(C1)C(O)C(O)C1C2CC[C@@]2(C)C1CCC21OCCO1.
What is the InChIKey of (10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-6,7-diol?
The InChIKey is WWJGFOUIUBTESW-HMJIIFEKSA-N. The full InChI is InChI=1S/C27H48O5Si/c1-24(2,3)33(6,7)32-17-8-11-25(4)18-9-12-26(5)19(10-13-27(26)30-14-15-31-27)21(18)23(29)22(28)20(25)16-17/h17-23,28-29H,8-16H2,1-7H3/t17?,18?,19?,20?,21?,22?,23?,25-,26+/m1/s1.
What are the key properties of (10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-6,7-diol?
(10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-6,7-diol has a molecular weight of 480.76 g/mol, XLogP of 5.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-6,7-diol is sourced from PubChem (CID 54453194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).