[(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

C26H44O5SSi — CID 11569548

IUPAC[(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
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@H](OS(C)(=O)=O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H44O5SSi/c1-24(2,3)33(7,8)31-22-12-11-20-19-10-9-17-15-18(27)16-23(30-32(6,28)29)26(17,5)21(19)13-14-25(20,22)4/h15,19-23H,9-14,16H2,1-8H3/t19-,20-,21-,22-,23-,25-,26-/m0/s1
InChIKeyMMZWCKSTPHSMDT-DRKCKIEBSA-N
MW496.79 g/mol
LogP5.86
Rot. Bonds4

About [(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

[(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 (PubChem CID 11569548) has the molecular formula C26H44O5SSi and a molecular weight of 496.79 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11569548
Molecular FormulaC26H44O5SSi
Molecular Weight496.79 g/mol
Exact Mass496.27
IUPAC Name[(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
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@H](OS(C)(=O)=O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H44O5SSi/c1-24(2,3)33(7,8)31-22-12-11-20-19-10-9-17-15-18(27)16-23(30-32(6,28)29)26(17,5)21(19)13-14-25(20,22)4/h15,19-23H,9-14,16H2,1-8H3/t19-,20-,21-,22-,23-,25-,26-/m0/s1
InChIKeyMMZWCKSTPHSMDT-DRKCKIEBSA-N
XLogP5.86
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.79
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

(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
(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
(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
(8S,9R,10R,13S,14R,17R)-17-[[(8R,9S,10S,13S,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy-dimethylsilyl]oxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125124615
(8S,9R,10R,13S,14R,17R)-10,13-dimethyl-17-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125038616
(8R,9R,10S,13S,14R,17R)-17-[[(8R,9R,10S,13S,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy-[[(8S,9R,10R,13S,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-methylsilyl]oxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125124666
(8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125038614
(1R,8S,10R,13S,17S)-1,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70987820
(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
(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
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] sulfamate
CID 87748402
(8R,9R,10R,13S,14R,15R,17S)-15,17-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 134813500

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@H](OS(C)(=O)=O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(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?
The InChIKey is MMZWCKSTPHSMDT-DRKCKIEBSA-N. The full InChI is InChI=1S/C26H44O5SSi/c1-24(2,3)33(7,8)31-22-12-11-20-19-10-9-17-15-18(27)16-23(30-32(6,28)29)26(17,5)21(19)13-14-25(20,22)4/h15,19-23H,9-14,16H2,1-8H3/t19-,20-,21-,22-,23-,25-,26-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 496.79 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11569548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).