[(Z,2S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(10R,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] methyl carbonate

C40H72O5Si2 — CID 67604467

IUPAC[(Z,2S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(10R,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] methyl carbonate
SMILESCOC(=O)O[C@@](C)(/C=C\CCCO[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3CC=C4CC(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C40H72O5Si2/c1-36(2,3)46(11,12)43-27-17-15-16-24-40(9,44-35(41)42-10)34-21-20-32-31-19-18-29-28-30(45-47(13,14)37(4,5)6)22-25-38(29,7)33(31)23-26-39(32,34)8/h16,18,24,30-34H,15,17,19-23,25-28H2,1-14H3/b24-16-/t30?,31?,32?,33?,34-,38-,39-,40-/m0/s1
InChIKeyZSWPAKNNTHWJFJ-BXRANGBVSA-N
MW689.18 g/mol
LogP11.86
Rot. Bonds10

About [(Z,2S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(10R,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] methyl carbonate

[(Z,2S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(10R,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] methyl carbonate (PubChem CID 67604467) has the molecular formula C40H72O5Si2 and a molecular weight of 689.18 g/mol. Its IUPAC name is [(Z,2S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(10R,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] methyl carbonate.

Molecular Properties

Compound Name[(Z,2S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(10R,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] methyl carbonate
PubChem CID67604467
Molecular FormulaC40H72O5Si2
Molecular Weight689.18 g/mol
Exact Mass688.49
IUPAC Name[(Z,2S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(10R,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] methyl carbonate
SMILESCOC(=O)O[C@@](C)(/C=C\CCCO[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3CC=C4CC(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C40H72O5Si2/c1-36(2,3)46(11,12)43-27-17-15-16-24-40(9,44-35(41)42-10)34-21-20-32-31-19-18-29-28-30(45-47(13,14)37(4,5)6)22-25-38(29,7)33(31)23-26-39(32,34)8/h16,18,24,30-34H,15,17,19-23,25-28H2,1-14H3/b24-16-/t30?,31?,32?,33?,34-,38-,39-,40-/m0/s1
InChIKeyZSWPAKNNTHWJFJ-BXRANGBVSA-N
XLogP11.86
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.18
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(Z,2S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(10R,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] methyl carbonate with MolForge

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Related Compounds

1-[(3R,8R,9R,10R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 124914869
[(2S)-2-[(10R,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(methoxymethoxy)-2,6-dimethylhept-3-enyl] hydrogen carbonate
CID 57067477
(Z)-3-[(8S,9S,10R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-ol
CID 11113063
1-[(3S,8S,9S,10R,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl](214C)ethanone
CID 10342793
2-O-[(1S)-1-[(8S,9S,10R,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 1-O-ethyl oxalate
CID 174147366
4-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanal
CID 21017718
(2R)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
CID 25057172
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2S)-but-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane
CID 89249828
tert-butyl-[[(3S,8R,9S,10R,13S,14S,17S)-17-ethenoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 14882760
4-O-[(1S)-1-[(8S,9S,10R,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 1-O-methyl piperazine-1,4-dicarboxylate
CID 174147695
1-[(3S,8R,9R,10R,13R,14R,16R,17S)-3-[tert-butyl(dimethyl)silyl]oxy-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 124903415
1-[(3R,8S,9R,10R,13R,14R,16R,17S)-3-[tert-butyl(dimethyl)silyl]oxy-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 124915556

Frequently Asked Questions

What is the IUPAC name of [(Z,2S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(10R,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] methyl carbonate?
The IUPAC name of [(Z,2S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(10R,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] methyl carbonate (CID 67604467) is [(Z,2S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(10R,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] methyl carbonate.
What is the SMILES notation for [(Z,2S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(10R,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] methyl carbonate?
The canonical SMILES for [(Z,2S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(10R,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] methyl carbonate is COC(=O)O[C@@](C)(/C=C\CCCO[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3CC=C4CC(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of [(Z,2S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(10R,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] methyl carbonate?
The InChIKey is ZSWPAKNNTHWJFJ-BXRANGBVSA-N. The full InChI is InChI=1S/C40H72O5Si2/c1-36(2,3)46(11,12)43-27-17-15-16-24-40(9,44-35(41)42-10)34-21-20-32-31-19-18-29-28-30(45-47(13,14)37(4,5)6)22-25-38(29,7)33(31)23-26-39(32,34)8/h16,18,24,30-34H,15,17,19-23,25-28H2,1-14H3/b24-16-/t30?,31?,32?,33?,34-,38-,39-,40-/m0/s1.
What are the key properties of [(Z,2S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(10R,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] methyl carbonate?
[(Z,2S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(10R,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] methyl carbonate has a molecular weight of 689.18 g/mol, XLogP of 11.86, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(10R,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] methyl carbonate is sourced from PubChem (CID 67604467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).