N-[[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]-4-cyanobenzamide

C29H40N2O2 — CID 155438551

IUPACN-[[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]-4-cyanobenzamide
SMILESC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CNC(=O)c4ccc(C#N)cc4)CCC[C@@H]32)C1
InChIInChI=1S/C29H40N2O2/c1-28(33)14-12-23-21(16-28)10-11-25-24(23)13-15-29(2)22(4-3-5-26(25)29)18-31-27(32)20-8-6-19(17-30)7-9-20/h6-9,21-26,33H,3-5,10-16,18H2,1-2H3,(H,31,32)/t21-,22-,23+,24-,25-,26+,28-,29-/m1/s1
InChIKeyJYIAFLXOEXBCHV-GSRHXVTBSA-N
MW448.65 g/mol
LogP5.70
Rot. Bonds3

About N-[[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]-4-cyanobenzamide

N-[[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]-4-cyanobenzamide (PubChem CID 155438551) has the molecular formula C29H40N2O2 and a molecular weight of 448.65 g/mol. Its IUPAC name is N-[[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-[[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]-4-cyanobenzamide
PubChem CID155438551
Molecular FormulaC29H40N2O2
Molecular Weight448.65 g/mol
Exact Mass448.31
IUPAC NameN-[[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]-4-cyanobenzamide
SMILESC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CNC(=O)c4ccc(C#N)cc4)CCC[C@@H]32)C1
InChIInChI=1S/C29H40N2O2/c1-28(33)14-12-23-21(16-28)10-11-25-24(23)13-15-29(2)22(4-3-5-26(25)29)18-31-27(32)20-8-6-19(17-30)7-9-20/h6-9,21-26,33H,3-5,10-16,18H2,1-2H3,(H,31,32)/t21-,22-,23+,24-,25-,26+,28-,29-/m1/s1
InChIKeyJYIAFLXOEXBCHV-GSRHXVTBSA-N
XLogP5.70
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]-4-cyanobenzamide with MolForge

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Related Compounds

N-[[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]-2-fluorobenzamide
CID 155438568
N-[(8-butyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]-4-fluorobenzamide
CID 155752683
N-[(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]pyridine-3-carboxamide
CID 155752715
(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-N-phenyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysene-1-carboxamide
CID 151746851
N-[[(13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide
CID 146659799
(1R,2S,7R,8S,11R,12S,15R,17R)-15-hydroxy-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-7-carbonitrile
CID 151953861
N-[[(1S,4aS,4bR,6aR,8S,10aS,10bR,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]methyl]-2-phosphanylbenzamide
CID 170121894
N-[[(1S,4bR,8S,10aS,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]methyl]-2-methylpyrazole-3-carboxamide
CID 155445577
1-[2-[(3R,8R,9R,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 162747356
1-[2-[(3R,5R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 147742920
2-[(3R,5R,8R,10S,13R,17R)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 146659376
1-[3-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-oxopropyl]pyrazole-4-carbonitrile
CID 156859431

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]-4-cyanobenzamide?
The IUPAC name of N-[[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]-4-cyanobenzamide (CID 155438551) is N-[[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]-4-cyanobenzamide.
What is the SMILES notation for N-[[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]-4-cyanobenzamide?
The canonical SMILES for N-[[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]-4-cyanobenzamide is C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CNC(=O)c4ccc(C#N)cc4)CCC[C@@H]32)C1.
What is the InChIKey of N-[[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]-4-cyanobenzamide?
The InChIKey is JYIAFLXOEXBCHV-GSRHXVTBSA-N. The full InChI is InChI=1S/C29H40N2O2/c1-28(33)14-12-23-21(16-28)10-11-25-24(23)13-15-29(2)22(4-3-5-26(25)29)18-31-27(32)20-8-6-19(17-30)7-9-20/h6-9,21-26,33H,3-5,10-16,18H2,1-2H3,(H,31,32)/t21-,22-,23+,24-,25-,26+,28-,29-/m1/s1.
What are the key properties of N-[[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]-4-cyanobenzamide?
N-[[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]-4-cyanobenzamide has a molecular weight of 448.65 g/mol, XLogP of 5.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]-4-cyanobenzamide is sourced from PubChem (CID 155438551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).