10-amino-9-[(1S)-1-hydroxy-7a-methyl-5-(1-methyl-4-oxocyclohexyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]-N-(2-hydroxyethyl)decanamide

C29H52N2O4 — CID 142045795

IUPAC10-amino-9-[(1S)-1-hydroxy-7a-methyl-5-(1-methyl-4-oxocyclohexyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]-N-(2-hydroxyethyl)decanamide
SMILESCC1(C2CCC3(C)C(CC[C@@H]3O)C2C(CN)CCCCCCCC(=O)NCCO)CCC(=O)CC1
InChIInChI=1S/C29H52N2O4/c1-28(15-12-22(33)13-16-28)23-14-17-29(2)24(10-11-25(29)34)27(23)21(20-30)8-6-4-3-5-7-9-26(35)31-18-19-32/h21,23-25,27,32,34H,3-20,30H2,1-2H3,(H,31,35)/t21?,23?,24?,25-,27?,29?/m0/s1
InChIKeyNGLQEGDBOLXPAC-ZFQQTBNCSA-N
MW492.75 g/mol
LogP4.35
Rot. Bonds13

About 10-amino-9-[(1S)-1-hydroxy-7a-methyl-5-(1-methyl-4-oxocyclohexyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]-N-(2-hydroxyethyl)decanamide

10-amino-9-[(1S)-1-hydroxy-7a-methyl-5-(1-methyl-4-oxocyclohexyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]-N-(2-hydroxyethyl)decanamide (PubChem CID 142045795) has the molecular formula C29H52N2O4 and a molecular weight of 492.75 g/mol. Its IUPAC name is 10-amino-9-[(1S)-1-hydroxy-7a-methyl-5-(1-methyl-4-oxocyclohexyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]-N-(2-hydroxyethyl)decanamide.

Molecular Properties

Compound Name10-amino-9-[(1S)-1-hydroxy-7a-methyl-5-(1-methyl-4-oxocyclohexyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]-N-(2-hydroxyethyl)decanamide
PubChem CID142045795
Molecular FormulaC29H52N2O4
Molecular Weight492.75 g/mol
Exact Mass492.39
IUPAC Name10-amino-9-[(1S)-1-hydroxy-7a-methyl-5-(1-methyl-4-oxocyclohexyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]-N-(2-hydroxyethyl)decanamide
SMILESCC1(C2CCC3(C)C(CC[C@@H]3O)C2C(CN)CCCCCCCC(=O)NCCO)CCC(=O)CC1
InChIInChI=1S/C29H52N2O4/c1-28(15-12-22(33)13-16-28)23-14-17-29(2)24(10-11-25(29)34)27(23)21(20-30)8-6-4-3-5-7-9-26(35)31-18-19-32/h21,23-25,27,32,34H,3-20,30H2,1-2H3,(H,31,35)/t21?,23?,24?,25-,27?,29?/m0/s1
InChIKeyNGLQEGDBOLXPAC-ZFQQTBNCSA-N
XLogP4.35
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.75
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 10-amino-9-[(1S)-1-hydroxy-7a-methyl-5-(1-methyl-4-oxocyclohexyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]-N-(2-hydroxyethyl)decanamide with MolForge

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Related Compounds

8-[(8R,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]-N-(2-hydroxyethyl)octanamide
CID 70128904
8-[(8R,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]-N-pentyloctanamide
CID 70129083
N-(2,2-diphenylethyl)-8-[(8R,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]octanamide
CID 70127537
10-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]decanamide
CID 70126782
6-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]hexanoic acid
CID 70128209
N-[(4-tert-butylphenyl)methyl]-8-[(8R,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]octanamide
CID 70127289
N-[(4-tert-butylphenyl)methyl]-8-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]octanamide
CID 70127287
(4S)-N-(5-aminopentyl)-4-[(3S,5S,6S,7R,8R,9R,10S,13S,14R,17S)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 171117936
6-[6-[4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]hexanoylamino]hexanoic acid
CID 73213793
(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(3-hydroxypropyl)pentanamide
CID 102478051
4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(2-hydroxyethyl)pentanamide
CID 3666891
N-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-12-hydroxydodecanamide
CID 67614417

Frequently Asked Questions

What is the IUPAC name of 10-amino-9-[(1S)-1-hydroxy-7a-methyl-5-(1-methyl-4-oxocyclohexyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]-N-(2-hydroxyethyl)decanamide?
The IUPAC name of 10-amino-9-[(1S)-1-hydroxy-7a-methyl-5-(1-methyl-4-oxocyclohexyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]-N-(2-hydroxyethyl)decanamide (CID 142045795) is 10-amino-9-[(1S)-1-hydroxy-7a-methyl-5-(1-methyl-4-oxocyclohexyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]-N-(2-hydroxyethyl)decanamide.
What is the SMILES notation for 10-amino-9-[(1S)-1-hydroxy-7a-methyl-5-(1-methyl-4-oxocyclohexyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]-N-(2-hydroxyethyl)decanamide?
The canonical SMILES for 10-amino-9-[(1S)-1-hydroxy-7a-methyl-5-(1-methyl-4-oxocyclohexyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]-N-(2-hydroxyethyl)decanamide is CC1(C2CCC3(C)C(CC[C@@H]3O)C2C(CN)CCCCCCCC(=O)NCCO)CCC(=O)CC1.
What is the InChIKey of 10-amino-9-[(1S)-1-hydroxy-7a-methyl-5-(1-methyl-4-oxocyclohexyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]-N-(2-hydroxyethyl)decanamide?
The InChIKey is NGLQEGDBOLXPAC-ZFQQTBNCSA-N. The full InChI is InChI=1S/C29H52N2O4/c1-28(15-12-22(33)13-16-28)23-14-17-29(2)24(10-11-25(29)34)27(23)21(20-30)8-6-4-3-5-7-9-26(35)31-18-19-32/h21,23-25,27,32,34H,3-20,30H2,1-2H3,(H,31,35)/t21?,23?,24?,25-,27?,29?/m0/s1.
What are the key properties of 10-amino-9-[(1S)-1-hydroxy-7a-methyl-5-(1-methyl-4-oxocyclohexyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]-N-(2-hydroxyethyl)decanamide?
10-amino-9-[(1S)-1-hydroxy-7a-methyl-5-(1-methyl-4-oxocyclohexyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]-N-(2-hydroxyethyl)decanamide has a molecular weight of 492.75 g/mol, XLogP of 4.35, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-amino-9-[(1S)-1-hydroxy-7a-methyl-5-(1-methyl-4-oxocyclohexyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]-N-(2-hydroxyethyl)decanamide is sourced from PubChem (CID 142045795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).