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

C27H46O4Si — CID 59373908

IUPAC(3R,5R,10S,12S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)C3=C[C@H](O)[C@@]4(C)C(CCC45OCCO5)C3CC[C@@H]2C1
InChIInChI=1S/C27H46O4Si/c1-24(2,3)32(6,7)31-19-10-12-25(4)18(16-19)8-9-20-21-11-13-27(29-14-15-30-27)26(21,5)23(28)17-22(20)25/h17-21,23,28H,8-16H2,1-7H3/t18-,19-,20?,21?,23+,25+,26-/m1/s1
InChIKeyBEFBWGUGVAPOCB-CRYKGBOPSA-N
MW462.75 g/mol
LogP6.05
Rot. Bonds2

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

(3R,5R,10S,12S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol (PubChem CID 59373908) has the molecular formula C27H46O4Si and a molecular weight of 462.75 g/mol. Its IUPAC name is (3R,5R,10S,12S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol.

Molecular Properties

Compound Name(3R,5R,10S,12S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol
PubChem CID59373908
Molecular FormulaC27H46O4Si
Molecular Weight462.75 g/mol
Exact Mass462.32
IUPAC Name(3R,5R,10S,12S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)C3=C[C@H](O)[C@@]4(C)C(CCC45OCCO5)C3CC[C@@H]2C1
InChIInChI=1S/C27H46O4Si/c1-24(2,3)32(6,7)31-19-10-12-25(4)18(16-19)8-9-20-21-11-13-27(29-14-15-30-27)26(21,5)23(28)17-22(20)25/h17-21,23,28H,8-16H2,1-7H3/t18-,19-,20?,21?,23+,25+,26-/m1/s1
InChIKeyBEFBWGUGVAPOCB-CRYKGBOPSA-N
XLogP6.05
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.75
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,10S,12S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol?
The IUPAC name of (3R,5R,10S,12S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol (CID 59373908) is (3R,5R,10S,12S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol.
What is the SMILES notation for (3R,5R,10S,12S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol?
The canonical SMILES for (3R,5R,10S,12S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol is CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)C3=C[C@H](O)[C@@]4(C)C(CCC45OCCO5)C3CC[C@@H]2C1.
What is the InChIKey of (3R,5R,10S,12S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol?
The InChIKey is BEFBWGUGVAPOCB-CRYKGBOPSA-N. The full InChI is InChI=1S/C27H46O4Si/c1-24(2,3)32(6,7)31-19-10-12-25(4)18(16-19)8-9-20-21-11-13-27(29-14-15-30-27)26(21,5)23(28)17-22(20)25/h17-21,23,28H,8-16H2,1-7H3/t18-,19-,20?,21?,23+,25+,26-/m1/s1.
What are the key properties of (3R,5R,10S,12S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol?
(3R,5R,10S,12S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol has a molecular weight of 462.75 g/mol, XLogP of 6.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,10S,12S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol is sourced from PubChem (CID 59373908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).