4-(7-ethoxy-10,13-dimethyl-3-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(2-methylsulfonylethyl)pentanamide

C32H57NO4S — CID 91065452

IUPAC4-(7-ethoxy-10,13-dimethyl-3-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(2-methylsulfonylethyl)pentanamide
SMILESCCCC1CCC2(C)C(C1)CC(OCC)C1C2CCC2(C)C(C(C)CCC(=O)NCCS(C)(=O)=O)CCC12
InChIInChI=1S/C32H57NO4S/c1-7-9-23-14-16-31(4)24(20-23)21-28(37-8-2)30-26-12-11-25(32(26,5)17-15-27(30)31)22(3)10-13-29(34)33-18-19-38(6,35)36/h22-28,30H,7-21H2,1-6H3,(H,33,34)
InChIKeyCVRXPOHFHQVBSO-UHFFFAOYSA-N
MW551.88 g/mol
LogP6.65
Rot. Bonds11

About 4-(7-ethoxy-10,13-dimethyl-3-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(2-methylsulfonylethyl)pentanamide

4-(7-ethoxy-10,13-dimethyl-3-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(2-methylsulfonylethyl)pentanamide (PubChem CID 91065452) has the molecular formula C32H57NO4S and a molecular weight of 551.88 g/mol. Its IUPAC name is 4-(7-ethoxy-10,13-dimethyl-3-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(2-methylsulfonylethyl)pentanamide.

Molecular Properties

Compound Name4-(7-ethoxy-10,13-dimethyl-3-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(2-methylsulfonylethyl)pentanamide
PubChem CID91065452
Molecular FormulaC32H57NO4S
Molecular Weight551.88 g/mol
Exact Mass551.40
IUPAC Name4-(7-ethoxy-10,13-dimethyl-3-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(2-methylsulfonylethyl)pentanamide
SMILESCCCC1CCC2(C)C(C1)CC(OCC)C1C2CCC2(C)C(C(C)CCC(=O)NCCS(C)(=O)=O)CCC12
InChIInChI=1S/C32H57NO4S/c1-7-9-23-14-16-31(4)24(20-23)21-28(37-8-2)30-26-12-11-25(32(26,5)17-15-27(30)31)22(3)10-13-29(34)33-18-19-38(6,35)36/h22-28,30H,7-21H2,1-6H3,(H,33,34)
InChIKeyCVRXPOHFHQVBSO-UHFFFAOYSA-N
XLogP6.65
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.88
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(7-ethoxy-10,13-dimethyl-3-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(2-methylsulfonylethyl)pentanamide with MolForge

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Related Compounds

2-[4-[10,13-dimethyl-3,7-di(propan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid;2-[4-(3-ethoxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(7-ethoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid
CID 163649995
phosphonooxymethyl 2-[4-(7-ethoxy-3-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)pentanoylamino]ethanesulfonate
CID 134253574
4-(3,7-diethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 134253549
4-[(5S,8R,9S,10S,13R)-7,8-dideuterio-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-methylsulfonylethyl)pentanamide
CID 157214836
2-[[(4R)-4-[(7S,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]ethanesulfonic acid
CID 121245602
4-(7-ethoxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 134253546
(4R)-4-(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)-N-propylpentanamide
CID 167055099
2-[[(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
CID 90948222
2-[[(4R)-4-[(3S,5R,7R,8S,9R,10S,13R,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]pentanoyl]amino]ethanesulfonic acid
CID 124864783
2-[[(4R)-4-[(7S,9R,10S,13R,14R,17R)-7-hydroxy-3-[(7S,9R,10S,13R,14R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
CID 121245682
2-[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]pentanoylamino]ethanesulfonic acid
CID 134607013
2-[[(4S)-4-[(3R,5S,7R,8R,9S,10S,13R,14R,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]pentanoyl]amino]ethanesulfonic acid
CID 162920963

Frequently Asked Questions

What is the IUPAC name of 4-(7-ethoxy-10,13-dimethyl-3-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(2-methylsulfonylethyl)pentanamide?
The IUPAC name of 4-(7-ethoxy-10,13-dimethyl-3-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(2-methylsulfonylethyl)pentanamide (CID 91065452) is 4-(7-ethoxy-10,13-dimethyl-3-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(2-methylsulfonylethyl)pentanamide.
What is the SMILES notation for 4-(7-ethoxy-10,13-dimethyl-3-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(2-methylsulfonylethyl)pentanamide?
The canonical SMILES for 4-(7-ethoxy-10,13-dimethyl-3-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(2-methylsulfonylethyl)pentanamide is CCCC1CCC2(C)C(C1)CC(OCC)C1C2CCC2(C)C(C(C)CCC(=O)NCCS(C)(=O)=O)CCC12.
What is the InChIKey of 4-(7-ethoxy-10,13-dimethyl-3-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(2-methylsulfonylethyl)pentanamide?
The InChIKey is CVRXPOHFHQVBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H57NO4S/c1-7-9-23-14-16-31(4)24(20-23)21-28(37-8-2)30-26-12-11-25(32(26,5)17-15-27(30)31)22(3)10-13-29(34)33-18-19-38(6,35)36/h22-28,30H,7-21H2,1-6H3,(H,33,34).
What are the key properties of 4-(7-ethoxy-10,13-dimethyl-3-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(2-methylsulfonylethyl)pentanamide?
4-(7-ethoxy-10,13-dimethyl-3-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(2-methylsulfonylethyl)pentanamide has a molecular weight of 551.88 g/mol, XLogP of 6.65, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-ethoxy-10,13-dimethyl-3-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(2-methylsulfonylethyl)pentanamide is sourced from PubChem (CID 91065452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).