(1S,5R,6R,9S,13E)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-13-ethenyl-6-methyl-11-prop-2-ynyltricyclo[7.6.0.02,6]pentadec-13-en-1-ol

C30H50O2Si — CID 101337720

IUPAC(1S,5R,6R,9S,13E)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-13-ethenyl-6-methyl-11-prop-2-ynyltricyclo[7.6.0.02,6]pentadec-13-en-1-ol
SMILESC#CCC1C/C(C=C)=C\C[C@@]2(O)C3CC[C@H]([C@H](C)CO[Si](C)(C)C(C)(C)C)[C@@]3(C)CC[C@H]2C1
InChIInChI=1S/C30H50O2Si/c1-10-12-24-19-23(11-2)15-18-30(31)25(20-24)16-17-29(7)26(13-14-27(29)30)22(3)21-32-33(8,9)28(4,5)6/h1,11,15,22,24-27,31H,2,12-14,16-21H2,3-9H3/b23-15-/t22-,24?,25+,26-,27?,29-,30+/m1/s1
InChIKeyNTJGCZYDOFBREZ-DBJXACCISA-N
MW470.81 g/mol
LogP7.75
Rot. Bonds6

About (1S,5R,6R,9S,13E)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-13-ethenyl-6-methyl-11-prop-2-ynyltricyclo[7.6.0.02,6]pentadec-13-en-1-ol

(1S,5R,6R,9S,13E)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-13-ethenyl-6-methyl-11-prop-2-ynyltricyclo[7.6.0.02,6]pentadec-13-en-1-ol (PubChem CID 101337720) has the molecular formula C30H50O2Si and a molecular weight of 470.81 g/mol. Its IUPAC name is (1S,5R,6R,9S,13E)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-13-ethenyl-6-methyl-11-prop-2-ynyltricyclo[7.6.0.02,6]pentadec-13-en-1-ol.

Molecular Properties

Compound Name(1S,5R,6R,9S,13E)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-13-ethenyl-6-methyl-11-prop-2-ynyltricyclo[7.6.0.02,6]pentadec-13-en-1-ol
PubChem CID101337720
Molecular FormulaC30H50O2Si
Molecular Weight470.81 g/mol
Exact Mass470.36
IUPAC Name(1S,5R,6R,9S,13E)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-13-ethenyl-6-methyl-11-prop-2-ynyltricyclo[7.6.0.02,6]pentadec-13-en-1-ol
SMILESC#CCC1C/C(C=C)=C\C[C@@]2(O)C3CC[C@H]([C@H](C)CO[Si](C)(C)C(C)(C)C)[C@@]3(C)CC[C@H]2C1
InChIInChI=1S/C30H50O2Si/c1-10-12-24-19-23(11-2)15-18-30(31)25(20-24)16-17-29(7)26(13-14-27(29)30)22(3)21-32-33(8,9)28(4,5)6/h1,11,15,22,24-27,31H,2,12-14,16-21H2,3-9H3/b23-15-/t22-,24?,25+,26-,27?,29-,30+/m1/s1
InChIKeyNTJGCZYDOFBREZ-DBJXACCISA-N
XLogP7.75
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.81
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,5R,6R,9S,13E)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-13-ethenyl-6-methyl-11-prop-2-ynyltricyclo[7.6.0.02,6]pentadec-13-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R,7R,10R,11S,13E)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-methyltetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dien-11-ol
CID 102323249
(6R,7R,11S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-methyltetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dien-11-ol
CID 91217901
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-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 147105113
(7R,8R,9S,10S,13R,14S,17R)-17-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 91415059
(1R,3aR,4S,7aR)-1-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 139917251
[(2S)-2-[(1R,2S,3S,6R,7R,10R,11R,13E)-2,11-bis(methoxymethoxy)-6,15-dimethyl-7-tetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dienyl]propoxy]-tert-butyl-dimethylsilane
CID 102323259
methyl (8R,9S,10S,13S,14S,17R)-17-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 67926893
(1R,4R,9E,12S,13R,16R,17R)-17-methyl-16-[(2R)-6-methylheptan-2-yl]tetracyclo[10.7.0.04,9.013,17]nonadeca-7,9-dien-12-ol
CID 101119614
(1R,3aR,4S,5R,7aR)-5-[6-[tert-butyl(dimethyl)silyl]oxy-3-ethenylhexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-prop-2-enyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol
CID 11226579
4-[[(3S,8S,10R,13R,14R,17R)-17-[(2S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-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]-4-oxobutanoic acid
CID 145088181
[(1S,3R)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-1-triethylsilyloxypropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 89352053
(1R,3aR,4S,7aR)-7a-methyl-4-[2-[(1R,5R)-2-(113C)methylidene-1-bicyclo[3.1.0]hexanyl](113C)ethynyl]-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol
CID 11733443

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,9S,13E)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-13-ethenyl-6-methyl-11-prop-2-ynyltricyclo[7.6.0.02,6]pentadec-13-en-1-ol?
The IUPAC name of (1S,5R,6R,9S,13E)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-13-ethenyl-6-methyl-11-prop-2-ynyltricyclo[7.6.0.02,6]pentadec-13-en-1-ol (CID 101337720) is (1S,5R,6R,9S,13E)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-13-ethenyl-6-methyl-11-prop-2-ynyltricyclo[7.6.0.02,6]pentadec-13-en-1-ol.
What is the SMILES notation for (1S,5R,6R,9S,13E)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-13-ethenyl-6-methyl-11-prop-2-ynyltricyclo[7.6.0.02,6]pentadec-13-en-1-ol?
The canonical SMILES for (1S,5R,6R,9S,13E)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-13-ethenyl-6-methyl-11-prop-2-ynyltricyclo[7.6.0.02,6]pentadec-13-en-1-ol is C#CCC1C/C(C=C)=C\C[C@@]2(O)C3CC[C@H]([C@H](C)CO[Si](C)(C)C(C)(C)C)[C@@]3(C)CC[C@H]2C1.
What is the InChIKey of (1S,5R,6R,9S,13E)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-13-ethenyl-6-methyl-11-prop-2-ynyltricyclo[7.6.0.02,6]pentadec-13-en-1-ol?
The InChIKey is NTJGCZYDOFBREZ-DBJXACCISA-N. The full InChI is InChI=1S/C30H50O2Si/c1-10-12-24-19-23(11-2)15-18-30(31)25(20-24)16-17-29(7)26(13-14-27(29)30)22(3)21-32-33(8,9)28(4,5)6/h1,11,15,22,24-27,31H,2,12-14,16-21H2,3-9H3/b23-15-/t22-,24?,25+,26-,27?,29-,30+/m1/s1.
What are the key properties of (1S,5R,6R,9S,13E)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-13-ethenyl-6-methyl-11-prop-2-ynyltricyclo[7.6.0.02,6]pentadec-13-en-1-ol?
(1S,5R,6R,9S,13E)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-13-ethenyl-6-methyl-11-prop-2-ynyltricyclo[7.6.0.02,6]pentadec-13-en-1-ol has a molecular weight of 470.81 g/mol, XLogP of 7.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R,9S,13E)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-13-ethenyl-6-methyl-11-prop-2-ynyltricyclo[7.6.0.02,6]pentadec-13-en-1-ol is sourced from PubChem (CID 101337720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).