(2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-yn-3-ol

C41H70O3Si2 — CID 10258894

IUPAC(2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-yn-3-ol
SMILESCC(C)C(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(=CC=C3[C@@H]2CC[C@]2(C)C([C@H](C)C(O)C#CC(C)(C)O[Si](C)(C)C(C)(C)C)=CC[C@@H]32)C1
InChIInChI=1S/C41H70O3Si2/c1-28(2)39(9,10)46(15,16)43-31-21-25-40(11)30(27-31)17-18-32-34-20-19-33(41(34,12)26-22-35(32)40)29(3)36(42)23-24-38(7,8)44-45(13,14)37(4,5)6/h17-19,28-29,31,34-36,42H,20-22,25-27H2,1-16H3/t29-,31-,34-,35-,36?,40-,41+/m0/s1
InChIKeyVTNZGJWONFKMKQ-DBATWDMKSA-N
MW667.18 g/mol
LogP11.23
Rot. Bonds8

About (2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-yn-3-ol

(2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-yn-3-ol (PubChem CID 10258894) has the molecular formula C41H70O3Si2 and a molecular weight of 667.18 g/mol. Its IUPAC name is (2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-yn-3-ol.

Molecular Properties

Compound Name(2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-yn-3-ol
PubChem CID10258894
Molecular FormulaC41H70O3Si2
Molecular Weight667.18 g/mol
Exact Mass666.49
IUPAC Name(2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-yn-3-ol
SMILESCC(C)C(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(=CC=C3[C@@H]2CC[C@]2(C)C([C@H](C)C(O)C#CC(C)(C)O[Si](C)(C)C(C)(C)C)=CC[C@@H]32)C1
InChIInChI=1S/C41H70O3Si2/c1-28(2)39(9,10)46(15,16)43-31-21-25-40(11)30(27-31)17-18-32-34-20-19-33(41(34,12)26-22-35(32)40)29(3)36(42)23-24-38(7,8)44-45(13,14)37(4,5)6/h17-19,28-29,31,34-36,42H,20-22,25-27H2,1-16H3/t29-,31-,34-,35-,36?,40-,41+/m0/s1
InChIKeyVTNZGJWONFKMKQ-DBATWDMKSA-N
XLogP11.23
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.18
LogP ≤ 511.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-yn-3-ol with MolForge

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Related Compounds

(3S,10R,13S,16S,17R)-16-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 44375946
(2R,6R)-6-[(3S,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]-2-methylheptan-1-ol
CID 10907407
20-((2-Trimethylsilyl)ethyl)pregn-5-en-3,20-diol
CID 145926
(2S)-2-[(3S,10R,13S)-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-methylhepta-3,4-diene-2,6-diol
CID 134977358
[[(3beta)-25-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]cholesta-5,7,16-trien-23-yn-3-yl]oxy]dimethyl (1,1,2-trimethylpropyl)silane
CID 11764863
1alpha,3beta-Bis(tert-butyldimethylsilyloxy)-20(S)-hydroxypregna-5,7-diene
CID 11827838
(3S,10R,13S)-17-[(3R)-3-hydroxy-5-trimethylsilylpent-4-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 44301361
(2Z)-2-[(3S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol
CID 59899114
(2E)-2-[(3S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol
CID 59899121
(2Z)-2-[(3S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol
CID 70133952
2-[(8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol
CID 70133953
(2E)-2-[(3S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol
CID 70134468

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-yn-3-ol?
The IUPAC name of (2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-yn-3-ol (CID 10258894) is (2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-yn-3-ol.
What is the SMILES notation for (2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-yn-3-ol?
The canonical SMILES for (2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-yn-3-ol is CC(C)C(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(=CC=C3[C@@H]2CC[C@]2(C)C([C@H](C)C(O)C#CC(C)(C)O[Si](C)(C)C(C)(C)C)=CC[C@@H]32)C1.
What is the InChIKey of (2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-yn-3-ol?
The InChIKey is VTNZGJWONFKMKQ-DBATWDMKSA-N. The full InChI is InChI=1S/C41H70O3Si2/c1-28(2)39(9,10)46(15,16)43-31-21-25-40(11)30(27-31)17-18-32-34-20-19-33(41(34,12)26-22-35(32)40)29(3)36(42)23-24-38(7,8)44-45(13,14)37(4,5)6/h17-19,28-29,31,34-36,42H,20-22,25-27H2,1-16H3/t29-,31-,34-,35-,36?,40-,41+/m0/s1.
What are the key properties of (2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-yn-3-ol?
(2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-yn-3-ol has a molecular weight of 667.18 g/mol, XLogP of 11.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-yn-3-ol is sourced from PubChem (CID 10258894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).