(8'R,9'S,10'S,13'S,14'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one

C37H48O4Si — CID 10603408

IUPAC(8'R,9'S,10'S,13'S,14'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
SMILESCC(C)(C)[Si](OC[C@]12CCC3(CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)OCCO3)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H48O4Si/c1-34(2,3)42(28-11-7-5-8-12-28,29-13-9-6-10-14-29)41-26-36-21-22-37(39-23-24-40-37)25-27(36)15-16-30-31-17-18-33(38)35(31,4)20-19-32(30)36/h5-15,30-32H,16-26H2,1-4H3/t30-,31-,32-,35-,36+/m0/s1
InChIKeySIDVTFCDINOPCB-QLQDGJKWSA-N
MW584.87 g/mol
LogP6.82
Rot. Bonds5

About (8'R,9'S,10'S,13'S,14'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one

(8'R,9'S,10'S,13'S,14'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one (PubChem CID 10603408) has the molecular formula C37H48O4Si and a molecular weight of 584.87 g/mol. Its IUPAC name is (8'R,9'S,10'S,13'S,14'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one.

Molecular Properties

Compound Name(8'R,9'S,10'S,13'S,14'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
PubChem CID10603408
Molecular FormulaC37H48O4Si
Molecular Weight584.87 g/mol
Exact Mass584.33
IUPAC Name(8'R,9'S,10'S,13'S,14'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
SMILESCC(C)(C)[Si](OC[C@]12CCC3(CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)OCCO3)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H48O4Si/c1-34(2,3)42(28-11-7-5-8-12-28,29-13-9-6-10-14-29)41-26-36-21-22-37(39-23-24-40-37)25-27(36)15-16-30-31-17-18-33(38)35(31,4)20-19-32(30)36/h5-15,30-32H,16-26H2,1-4H3/t30-,31-,32-,35-,36+/m0/s1
InChIKeySIDVTFCDINOPCB-QLQDGJKWSA-N
XLogP6.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.87
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8'R,9'S,10'S,13'S,14'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one with MolForge

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Related Compounds

(8'S,9'S,10'R,13'R,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 11890892
(10'S,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 23828116
(8R,9S,10R,13S,14S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 68725089
CID 22847993
CID 22847993
[(8R,9R,10S,13S,14S)-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
CID 70605254
(8S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 134969192
CID 13370497
CID 13370497
(3aR,4R,7aS)-4-[tert-butyl(diphenyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 11373147
[(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate
CID 90423618
[(7'R,8'R,9'S,10'R,13'S,14'S)-10',13'-dimethyl-17'-oxospiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-yl] benzoate
CID 54771449
3-benzyl-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11689396
(3S,10R,13S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 10209115

Frequently Asked Questions

What is the IUPAC name of (8'R,9'S,10'S,13'S,14'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The IUPAC name of (8'R,9'S,10'S,13'S,14'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one (CID 10603408) is (8'R,9'S,10'S,13'S,14'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one.
What is the SMILES notation for (8'R,9'S,10'S,13'S,14'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The canonical SMILES for (8'R,9'S,10'S,13'S,14'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one is CC(C)(C)[Si](OC[C@]12CCC3(CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)OCCO3)(c1ccccc1)c1ccccc1.
What is the InChIKey of (8'R,9'S,10'S,13'S,14'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The InChIKey is SIDVTFCDINOPCB-QLQDGJKWSA-N. The full InChI is InChI=1S/C37H48O4Si/c1-34(2,3)42(28-11-7-5-8-12-28,29-13-9-6-10-14-29)41-26-36-21-22-37(39-23-24-40-37)25-27(36)15-16-30-31-17-18-33(38)35(31,4)20-19-32(30)36/h5-15,30-32H,16-26H2,1-4H3/t30-,31-,32-,35-,36+/m0/s1.
What are the key properties of (8'R,9'S,10'S,13'S,14'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
(8'R,9'S,10'S,13'S,14'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one has a molecular weight of 584.87 g/mol, XLogP of 6.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8'R,9'S,10'S,13'S,14'S)-10'-[[tert-butyl(diphenyl)silyl]oxymethyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one is sourced from PubChem (CID 10603408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).