(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

C46H58N4O3 — CID 164888971

IUPAC(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
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(=O)NC4CCCCC4)CC[C@@]3(C)[C@]2(C)CC[C@H]1C(=O)/C=C/c1cccnc1
InChIInChI=1S/C46H58N4O3/c1-43(22-9-27-47)36(39(52)18-15-33-11-8-29-49-31-33)21-23-45(3)40(43)19-16-37-41-35(38(51)17-14-32-10-7-28-48-30-32)20-24-46(41,26-25-44(37,45)2)42(53)50-34-12-5-4-6-13-34/h7-8,10-11,14-15,17-18,28-31,34-37,40-41H,4-6,9,12-13,16,19-26H2,1-3H3,(H,50,53)/b17-14+,18-15+/t35-,36-,37+,40+,41+,43-,44+,45+,46-/m0/s1
InChIKeyXKLXXISCHWMHKN-VSEAAAEPSA-N
MW715.00 g/mol
LogP9.36
Rot. Bonds10

About (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

(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 (PubChem CID 164888971) has the molecular formula C46H58N4O3 and a molecular weight of 715.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164888971
Molecular FormulaC46H58N4O3
Molecular Weight715.00 g/mol
Exact Mass714.45
IUPAC Name(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
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(=O)NC4CCCCC4)CC[C@@]3(C)[C@]2(C)CC[C@H]1C(=O)/C=C/c1cccnc1
InChIInChI=1S/C46H58N4O3/c1-43(22-9-27-47)36(39(52)18-15-33-11-8-29-49-31-33)21-23-45(3)40(43)19-16-37-41-35(38(51)17-14-32-10-7-28-48-30-32)20-24-46(41,26-25-44(37,45)2)42(53)50-34-12-5-4-6-13-34/h7-8,10-11,14-15,17-18,28-31,34-37,40-41H,4-6,9,12-13,16,19-26H2,1-3H3,(H,50,53)/b17-14+,18-15+/t35-,36-,37+,40+,41+,43-,44+,45+,46-/m0/s1
InChIKeyXKLXXISCHWMHKN-VSEAAAEPSA-N
XLogP9.36
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.00
LogP ≤ 59.36
H-Bond Donors ≤ 51
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)-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 with MolForge

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Related Compounds

(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
N-cyclohexyl-3-pyridin-3-ylprop-2-enamide
CID 71899115
methyl (9R)-4-(2-cyanoethyl)-4,9,10-trimethyl-15-propan-2-yl-3-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate
CID 51013805
(E)-2-cyano-N-cyclohexyl-3-pyridin-3-ylprop-2-enamide
CID 2688597
(1R,3aS,5aR,5bR,7aR,9E,11aR,11bR,13aR,13bR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[(E)-pyridin-3-ylmethylideneamino]-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
CID 56951343
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
(E)-1-cyclopropyl-3-pyridin-3-ylprop-2-en-1-one
CID 19558824
N-(3-ethylsulfanylcyclohexyl)-3-pyridin-3-ylprop-2-enamide
CID 71979347
N-cyclohexyl-1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-3-carboxamide
CID 75417785
(E)-N-[2-(hydroxymethyl)cyclohexyl]-3-pyridin-3-ylprop-2-enamide
CID 103798326
(Z)-2-cyano-N-cyclododecyl-3-(pyridin-3-ylamino)prop-2-enamide
CID 108862706
N-methyl-3-pyridin-3-ylprop-2-enamide
CID 73116356

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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(=O)NC4CCCCC4)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)-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?
The InChIKey is XKLXXISCHWMHKN-VSEAAAEPSA-N. The full InChI is InChI=1S/C46H58N4O3/c1-43(22-9-27-47)36(39(52)18-15-33-11-8-29-49-31-33)21-23-45(3)40(43)19-16-37-41-35(38(51)17-14-32-10-7-28-48-30-32)20-24-46(41,26-25-44(37,45)2)42(53)50-34-12-5-4-6-13-34/h7-8,10-11,14-15,17-18,28-31,34-37,40-41H,4-6,9,12-13,16,19-26H2,1-3H3,(H,50,53)/b17-14+,18-15+/t35-,36-,37+,40+,41+,43-,44+,45+,46-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 715.00 g/mol, XLogP of 9.36, 10 rotatable bonds, 1 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)-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 is sourced from PubChem (CID 164888971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).