(8R,9R,10R,13S,14S)-10,13-dimethyl-15,16-dimethylidene-3-tri(propan-2-yl)silyloxy-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile

C31H49NOSi — CID 87570102

IUPAC(8R,9R,10R,13S,14S)-10,13-dimethyl-15,16-dimethylidene-3-tri(propan-2-yl)silyloxy-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
SMILESC=C1C(=C)[C@H]2[C@@H]3CC=C4CC(O[Si](C(C)C)(C(C)C)C(C)C)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1C#N
InChIInChI=1S/C31H49NOSi/c1-19(2)34(20(3)4,21(5)6)33-25-13-15-30(9)24(17-25)11-12-26-27(30)14-16-31(10)28(18-32)22(7)23(8)29(26)31/h11,19-21,25-29H,7-8,12-17H2,1-6,9-10H3/t25?,26-,27-,28?,29+,30+,31-/m1/s1
InChIKeyLTESJNLUZYBBTO-JTYKFNNVSA-N
MW479.83 g/mol
LogP8.98
Rot. Bonds5

About (8R,9R,10R,13S,14S)-10,13-dimethyl-15,16-dimethylidene-3-tri(propan-2-yl)silyloxy-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile

(8R,9R,10R,13S,14S)-10,13-dimethyl-15,16-dimethylidene-3-tri(propan-2-yl)silyloxy-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile (PubChem CID 87570102) has the molecular formula C31H49NOSi and a molecular weight of 479.83 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-10,13-dimethyl-15,16-dimethylidene-3-tri(propan-2-yl)silyloxy-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-10,13-dimethyl-15,16-dimethylidene-3-tri(propan-2-yl)silyloxy-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
PubChem CID87570102
Molecular FormulaC31H49NOSi
Molecular Weight479.83 g/mol
Exact Mass479.36
IUPAC Name(8R,9R,10R,13S,14S)-10,13-dimethyl-15,16-dimethylidene-3-tri(propan-2-yl)silyloxy-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
SMILESC=C1C(=C)[C@H]2[C@@H]3CC=C4CC(O[Si](C(C)C)(C(C)C)C(C)C)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1C#N
InChIInChI=1S/C31H49NOSi/c1-19(2)34(20(3)4,21(5)6)33-25-13-15-30(9)24(17-25)11-12-26-27(30)14-16-31(10)28(18-32)22(7)23(8)29(26)31/h11,19-21,25-29H,7-8,12-17H2,1-6,9-10H3/t25?,26-,27-,28?,29+,30+,31-/m1/s1
InChIKeyLTESJNLUZYBBTO-JTYKFNNVSA-N
XLogP8.98
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.83
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9R,10R,13S,14S)-10,13-dimethyl-15,16-dimethylidene-3-tri(propan-2-yl)silyloxy-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile with MolForge

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Related Compounds

[(10R,13S)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
CID 91749391
[(3S,8R,9S,10R,13S,14S,17S)-3-[dimethyl(prop-2-enyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-dimethyl-prop-2-enylsilane
CID 22296940
[(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
[(3S,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-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-trimethylsilane
CID 91753717
[(3R,8S,9S,10R,13S,14S,17R)-17-cyano-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11875230
1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 11036531
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
10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 71436105
[(3S,8S,9S,10R,13S,14S,17R)-17-[(1R)-1-cyanoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99572243
(3S,10R,13S,17R)-17-[(2R)-but-3-en-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 89081978
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-ethyl-dimethylsilane
CID 6423164
(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

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-10,13-dimethyl-15,16-dimethylidene-3-tri(propan-2-yl)silyloxy-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The IUPAC name of (8R,9R,10R,13S,14S)-10,13-dimethyl-15,16-dimethylidene-3-tri(propan-2-yl)silyloxy-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile (CID 87570102) is (8R,9R,10R,13S,14S)-10,13-dimethyl-15,16-dimethylidene-3-tri(propan-2-yl)silyloxy-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile.
What is the SMILES notation for (8R,9R,10R,13S,14S)-10,13-dimethyl-15,16-dimethylidene-3-tri(propan-2-yl)silyloxy-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The canonical SMILES for (8R,9R,10R,13S,14S)-10,13-dimethyl-15,16-dimethylidene-3-tri(propan-2-yl)silyloxy-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile is C=C1C(=C)[C@H]2[C@@H]3CC=C4CC(O[Si](C(C)C)(C(C)C)C(C)C)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1C#N.
What is the InChIKey of (8R,9R,10R,13S,14S)-10,13-dimethyl-15,16-dimethylidene-3-tri(propan-2-yl)silyloxy-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The InChIKey is LTESJNLUZYBBTO-JTYKFNNVSA-N. The full InChI is InChI=1S/C31H49NOSi/c1-19(2)34(20(3)4,21(5)6)33-25-13-15-30(9)24(17-25)11-12-26-27(30)14-16-31(10)28(18-32)22(7)23(8)29(26)31/h11,19-21,25-29H,7-8,12-17H2,1-6,9-10H3/t25?,26-,27-,28?,29+,30+,31-/m1/s1.
What are the key properties of (8R,9R,10R,13S,14S)-10,13-dimethyl-15,16-dimethylidene-3-tri(propan-2-yl)silyloxy-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
(8R,9R,10R,13S,14S)-10,13-dimethyl-15,16-dimethylidene-3-tri(propan-2-yl)silyloxy-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile has a molecular weight of 479.83 g/mol, XLogP of 8.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-10,13-dimethyl-15,16-dimethylidene-3-tri(propan-2-yl)silyloxy-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile is sourced from PubChem (CID 87570102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).