(3R,4R,5R,8R,9R,10R,13S,14S,15R)-4-(2-cyanoethyl)-4,9,10-trimethyl-3,15-bis[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbonitrile

C40H46N4O2 — CID 156597556

IUPAC(3R,4R,5R,8R,9R,10R,13S,14S,15R)-4-(2-cyanoethyl)-4,9,10-trimethyl-3,15-bis[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbonitrile
SMILESC[C@@]1(CCC#N)[C@H]2CC[C@@H]3[C@H]4[C@H](C(=O)/C=C/c5cccnc5)CC[C@]4(C#N)CC[C@@]3(C)[C@]2(C)CC[C@H]1C(=O)/C=C/c1cccnc1
InChIInChI=1S/C40H46N4O2/c1-37(17-6-22-41)31(34(46)13-10-29-8-5-24-44-26-29)16-18-39(3)35(37)14-11-32-36-30(33(45)12-9-28-7-4-23-43-25-28)15-19-40(36,27-42)21-20-38(32,39)2/h4-5,7-10,12-13,23-26,30-32,35-36H,6,11,14-21H2,1-3H3/b12-9+,13-10+/t30-,31-,32+,35+,36+,37-,38+,39+,40+/m0/s1
InChIKeyAAYJXRVBBVLQQC-KHKZFABOSA-N
MW614.83 g/mol
LogP8.43
Rot. Bonds8

About (3R,4R,5R,8R,9R,10R,13S,14S,15R)-4-(2-cyanoethyl)-4,9,10-trimethyl-3,15-bis[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbonitrile

(3R,4R,5R,8R,9R,10R,13S,14S,15R)-4-(2-cyanoethyl)-4,9,10-trimethyl-3,15-bis[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbonitrile (PubChem CID 156597556) has the molecular formula C40H46N4O2 and a molecular weight of 614.83 g/mol. Its IUPAC name is (3R,4R,5R,8R,9R,10R,13S,14S,15R)-4-(2-cyanoethyl)-4,9,10-trimethyl-3,15-bis[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbonitrile.

Molecular Properties

Compound Name(3R,4R,5R,8R,9R,10R,13S,14S,15R)-4-(2-cyanoethyl)-4,9,10-trimethyl-3,15-bis[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbonitrile
PubChem CID156597556
Molecular FormulaC40H46N4O2
Molecular Weight614.83 g/mol
Exact Mass614.36
IUPAC Name(3R,4R,5R,8R,9R,10R,13S,14S,15R)-4-(2-cyanoethyl)-4,9,10-trimethyl-3,15-bis[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbonitrile
SMILESC[C@@]1(CCC#N)[C@H]2CC[C@@H]3[C@H]4[C@H](C(=O)/C=C/c5cccnc5)CC[C@]4(C#N)CC[C@@]3(C)[C@]2(C)CC[C@H]1C(=O)/C=C/c1cccnc1
InChIInChI=1S/C40H46N4O2/c1-37(17-6-22-41)31(34(46)13-10-29-8-5-24-44-26-29)16-18-39(3)35(37)14-11-32-36-30(33(45)12-9-28-7-4-23-43-25-28)15-19-40(36,27-42)21-20-38(32,39)2/h4-5,7-10,12-13,23-26,30-32,35-36H,6,11,14-21H2,1-3H3/b12-9+,13-10+/t30-,31-,32+,35+,36+,37-,38+,39+,40+/m0/s1
InChIKeyAAYJXRVBBVLQQC-KHKZFABOSA-N
XLogP8.43
TPSA107.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.83
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3R,4R,5R,8R,9R,10R,13S,14S,15R)-4-(2-cyanoethyl)-4,9,10-trimethyl-3,15-bis[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbonitrile with MolForge

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Related Compounds

(3R,4R,5R,8R,9R,10R,13S,14S,15R)-4-(2-cyanoethyl)-N-cyclohexyl-4,9,10-trimethyl-3,15-bis[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxamide
CID 164888971
3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-4,9,10-trimethyl-13-(5-methyl-1,3-oxazol-2-yl)-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanenitrile
CID 155927897
3-[(3R,4R,5R,8R,9R,10R,13S,14S,15R)-3,15-diacetyl-4,9,10-trimethyl-13-(4-methylpiperazine-1-carbonyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanenitrile
CID 156597448
(E)-1-cyclopropyl-3-pyridin-3-ylprop-2-en-1-one
CID 19558824
(1R,3aS,5aR,5bR,7aR,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a,10-dicarbonitrile
CID 67288224
(1R,2R,5S,8R,9S,10R,13R,14R,20R)-8-acetyl-1,2,14,19,19-pentamethyl-17-oxo-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carbonitrile
CID 164888974
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-9-amino-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonitrile
CID 89056583
(1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bR)-10-(furan-2-ylmethylidene)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonitrile
CID 162534240
8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonitrile
CID 91062181
(E)-1-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 170454091
N-methyl-3-pyridin-3-ylprop-2-enamide
CID 73116356
9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 6368501

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R,8R,9R,10R,13S,14S,15R)-4-(2-cyanoethyl)-4,9,10-trimethyl-3,15-bis[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbonitrile?
The IUPAC name of (3R,4R,5R,8R,9R,10R,13S,14S,15R)-4-(2-cyanoethyl)-4,9,10-trimethyl-3,15-bis[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbonitrile (CID 156597556) is (3R,4R,5R,8R,9R,10R,13S,14S,15R)-4-(2-cyanoethyl)-4,9,10-trimethyl-3,15-bis[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbonitrile.
What is the SMILES notation for (3R,4R,5R,8R,9R,10R,13S,14S,15R)-4-(2-cyanoethyl)-4,9,10-trimethyl-3,15-bis[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbonitrile?
The canonical SMILES for (3R,4R,5R,8R,9R,10R,13S,14S,15R)-4-(2-cyanoethyl)-4,9,10-trimethyl-3,15-bis[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbonitrile is C[C@@]1(CCC#N)[C@H]2CC[C@@H]3[C@H]4[C@H](C(=O)/C=C/c5cccnc5)CC[C@]4(C#N)CC[C@@]3(C)[C@]2(C)CC[C@H]1C(=O)/C=C/c1cccnc1.
What is the InChIKey of (3R,4R,5R,8R,9R,10R,13S,14S,15R)-4-(2-cyanoethyl)-4,9,10-trimethyl-3,15-bis[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbonitrile?
The InChIKey is AAYJXRVBBVLQQC-KHKZFABOSA-N. The full InChI is InChI=1S/C40H46N4O2/c1-37(17-6-22-41)31(34(46)13-10-29-8-5-24-44-26-29)16-18-39(3)35(37)14-11-32-36-30(33(45)12-9-28-7-4-23-43-25-28)15-19-40(36,27-42)21-20-38(32,39)2/h4-5,7-10,12-13,23-26,30-32,35-36H,6,11,14-21H2,1-3H3/b12-9+,13-10+/t30-,31-,32+,35+,36+,37-,38+,39+,40+/m0/s1.
What are the key properties of (3R,4R,5R,8R,9R,10R,13S,14S,15R)-4-(2-cyanoethyl)-4,9,10-trimethyl-3,15-bis[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbonitrile?
(3R,4R,5R,8R,9R,10R,13S,14S,15R)-4-(2-cyanoethyl)-4,9,10-trimethyl-3,15-bis[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbonitrile has a molecular weight of 614.83 g/mol, XLogP of 8.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R,8R,9R,10R,13S,14S,15R)-4-(2-cyanoethyl)-4,9,10-trimethyl-3,15-bis[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbonitrile is sourced from PubChem (CID 156597556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).