5-[(4S)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-N-(2-hydroxysulfanylethyl)pentanamide

C25H44N2O3S — CID 174269798

IUPAC5-[(4S)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-N-(2-hydroxysulfanylethyl)pentanamide
SMILESCC12CCC3C(C(O)CC4CNCCC43C)C1CCC2CCCCC(=O)NCCSO
InChIInChI=1S/C25H44N2O3S/c1-24-10-9-20-23(21(28)15-18-16-26-12-11-25(18,20)2)19(24)8-7-17(24)5-3-4-6-22(29)27-13-14-31-30/h17-21,23,26,28,30H,3-16H2,1-2H3,(H,27,29)
InChIKeyPYJWIEOHTSZVAQ-UHFFFAOYSA-N
MW452.71 g/mol
LogP4.31
Rot. Bonds8

About 5-[(4S)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-N-(2-hydroxysulfanylethyl)pentanamide

5-[(4S)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-N-(2-hydroxysulfanylethyl)pentanamide (PubChem CID 174269798) has the molecular formula C25H44N2O3S and a molecular weight of 452.71 g/mol. Its IUPAC name is 5-[(4S)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-N-(2-hydroxysulfanylethyl)pentanamide.

Molecular Properties

Compound Name5-[(4S)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-N-(2-hydroxysulfanylethyl)pentanamide
PubChem CID174269798
Molecular FormulaC25H44N2O3S
Molecular Weight452.71 g/mol
Exact Mass452.31
IUPAC Name5-[(4S)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-N-(2-hydroxysulfanylethyl)pentanamide
SMILESCC12CCC3C(C(O)CC4CNCCC43C)C1CCC2CCCCC(=O)NCCSO
InChIInChI=1S/C25H44N2O3S/c1-24-10-9-20-23(21(28)15-18-16-26-12-11-25(18,20)2)19(24)8-7-17(24)5-3-4-6-22(29)27-13-14-31-30/h17-21,23,26,28,30H,3-16H2,1-2H3,(H,27,29)
InChIKeyPYJWIEOHTSZVAQ-UHFFFAOYSA-N
XLogP4.31
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.71
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(4S)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-N-(2-hydroxysulfanylethyl)pentanamide with MolForge

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Related Compounds

2-[4-(4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl)butanoylamino]-3-methylpentanoic acid
CID 174269749
2-[[(4R)-4-[(1R,3aS,3bS,5aS,9aR,9bS,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]pentanoyl]amino]ethanesulfonic acid
CID 170606981
4-[(3bS,4S,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butan-1-one
CID 170607002
2-[4-[(8S,9R,13R,17S)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]ethanesulfonic acid
CID 121245681
[4-[(3R,7S,8S,9S,10S,13R,14S,17S)-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]butanoylamino]methanesulfonic acid
CID 130436286
4-[(8S)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 138654434
(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-(4-pyrrolidin-2-ylbutyl)pentanamide
CID 170407441
methyl 3-[(3R,5S,7S,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]propanoate
CID 130196937
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
N-benzyl-3-[(3R,5S,7R,8S,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]propanamide
CID 166678245
(4S)-N-[4-(carbamoylamino)butyl]-4-[(3S,5R,7S,8S,9R,10R,13S,14R,17S)-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]pentanamide
CID 171117896

Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-N-(2-hydroxysulfanylethyl)pentanamide?
The IUPAC name of 5-[(4S)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-N-(2-hydroxysulfanylethyl)pentanamide (CID 174269798) is 5-[(4S)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-N-(2-hydroxysulfanylethyl)pentanamide.
What is the SMILES notation for 5-[(4S)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-N-(2-hydroxysulfanylethyl)pentanamide?
The canonical SMILES for 5-[(4S)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-N-(2-hydroxysulfanylethyl)pentanamide is CC12CCC3C(C(O)CC4CNCCC43C)C1CCC2CCCCC(=O)NCCSO.
What is the InChIKey of 5-[(4S)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-N-(2-hydroxysulfanylethyl)pentanamide?
The InChIKey is PYJWIEOHTSZVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N2O3S/c1-24-10-9-20-23(21(28)15-18-16-26-12-11-25(18,20)2)19(24)8-7-17(24)5-3-4-6-22(29)27-13-14-31-30/h17-21,23,26,28,30H,3-16H2,1-2H3,(H,27,29).
What are the key properties of 5-[(4S)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-N-(2-hydroxysulfanylethyl)pentanamide?
5-[(4S)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-N-(2-hydroxysulfanylethyl)pentanamide has a molecular weight of 452.71 g/mol, XLogP of 4.31, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-N-(2-hydroxysulfanylethyl)pentanamide is sourced from PubChem (CID 174269798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).