(3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-6-(113C)methyl-6-[2-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2-13C2)ethyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one

C27H48O4Si — CID 10050420

IUPAC(3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-6-(113C)methyl-6-[2-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2-13C2)ethyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H]3CCC(=O)[13C@]([13CH3])([13CH2][13CH2][13C]4([13CH3])OCCO4)[C@H]3CC[C@]12C
InChIInChI=1S/C27H48O4Si/c1-24(2,3)32(7,8)31-23-12-10-20-19-9-11-22(28)25(4,21(19)13-14-26(20,23)5)15-16-27(6)29-17-18-30-27/h19-21,23H,9-18H2,1-8H3/t19-,20-,21-,23-,25+,26-/m0/s1/i4+1,6+1,15+1,16+1,25+1,27+1
InChIKeyPXCWIFVZIQXVEX-CDRAQAAISA-N
MW470.72 g/mol
LogP6.73
Rot. Bonds5

About (3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-6-(113C)methyl-6-[2-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2-13C2)ethyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one

(3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-6-(113C)methyl-6-[2-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2-13C2)ethyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one (PubChem CID 10050420) has the molecular formula C27H48O4Si and a molecular weight of 470.72 g/mol. Its IUPAC name is (3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-6-(113C)methyl-6-[2-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2-13C2)ethyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one.

Molecular Properties

Compound Name(3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-6-(113C)methyl-6-[2-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2-13C2)ethyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
PubChem CID10050420
Molecular FormulaC27H48O4Si
Molecular Weight470.72 g/mol
Exact Mass470.35
IUPAC Name(3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-6-(113C)methyl-6-[2-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2-13C2)ethyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H]3CCC(=O)[13C@]([13CH3])([13CH2][13CH2][13C]4([13CH3])OCCO4)[C@H]3CC[C@]12C
InChIInChI=1S/C27H48O4Si/c1-24(2,3)32(7,8)31-23-12-10-20-19-9-11-22(28)25(4,21(19)13-14-26(20,23)5)15-16-27(6)29-17-18-30-27/h19-21,23H,9-18H2,1-8H3/t19-,20-,21-,23-,25+,26-/m0/s1/i4+1,6+1,15+1,16+1,25+1,27+1
InChIKeyPXCWIFVZIQXVEX-CDRAQAAISA-N
XLogP6.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.72
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-6-(113C)methyl-6-[2-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2-13C2)ethyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one with MolForge

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Related Compounds

(3S,3aS,5aR,6S,9aR,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-3a,6-dimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
CID 99738434
(3S,3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethyl-6-[(E)-3-oxo(2,3,4-13C3)but-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
CID 101078499
(5S,10S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-one
CID 91749067
(3aR,6S)-3-ethylidene-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
CID 123296110
(3S,3aS,5aS,6S,9aS,9bS)-6-(hydroxymethyl)-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
CID 15098348
[(1S,3aS,7aS)-5,7a-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane
CID 58379451
(1S,2R,3R,5R,11S,12S,15S,16S)-15-[tert-butyl(dimethyl)silyl]oxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-en-6-one
CID 23256524
(1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 11369575
[(1S,8S,9S,10R,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] methanesulfonate
CID 11569548
(8R,9S,10R,13S,14S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1-pent-4-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22865897
2-[2-[(3R,3aR)-3a,7-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]ethyl]-2-methyl-1,3-dioxolane
CID 118179644
(3S,5R,8S,9R,10R,13R,14R,17R)-17-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5R,8S,9R,10R,13R,14R,17R)-17-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 161385865

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-6-(113C)methyl-6-[2-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2-13C2)ethyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one?
The IUPAC name of (3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-6-(113C)methyl-6-[2-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2-13C2)ethyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one (CID 10050420) is (3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-6-(113C)methyl-6-[2-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2-13C2)ethyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one.
What is the SMILES notation for (3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-6-(113C)methyl-6-[2-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2-13C2)ethyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one?
The canonical SMILES for (3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-6-(113C)methyl-6-[2-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2-13C2)ethyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H]3CCC(=O)[13C@]([13CH3])([13CH2][13CH2][13C]4([13CH3])OCCO4)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-6-(113C)methyl-6-[2-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2-13C2)ethyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one?
The InChIKey is PXCWIFVZIQXVEX-CDRAQAAISA-N. The full InChI is InChI=1S/C27H48O4Si/c1-24(2,3)32(7,8)31-23-12-10-20-19-9-11-22(28)25(4,21(19)13-14-26(20,23)5)15-16-27(6)29-17-18-30-27/h19-21,23H,9-18H2,1-8H3/t19-,20-,21-,23-,25+,26-/m0/s1/i4+1,6+1,15+1,16+1,25+1,27+1.
What are the key properties of (3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-6-(113C)methyl-6-[2-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2-13C2)ethyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one?
(3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-6-(113C)methyl-6-[2-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2-13C2)ethyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one has a molecular weight of 470.72 g/mol, XLogP of 6.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-6-(113C)methyl-6-[2-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2-13C2)ethyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one is sourced from PubChem (CID 10050420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).