4-[(5S,10R)-3-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-N-methylpentanamide

C24H41NO2 — CID 171500098

IUPAC4-[(5S,10R)-3-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-N-methylpentanamide
SMILESCNC(=O)CCC(C)C1CCC2C1CCC1C2CC[C@H]2CC(O)CC[C@@]12C
InChIInChI=1S/C24H41NO2/c1-15(4-11-23(27)25-3)18-7-8-20-19(18)9-10-22-21(20)6-5-16-14-17(26)12-13-24(16,22)2/h15-22,26H,4-14H2,1-3H3,(H,25,27)/t15?,16-,17?,18?,19?,20?,21?,22?,24+/m0/s1
InChIKeyUKMLDGKXNQSFNR-QZRFHCJMSA-N
MW375.60 g/mol
LogP4.78
Rot. Bonds4

About 4-[(5S,10R)-3-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-N-methylpentanamide

4-[(5S,10R)-3-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-N-methylpentanamide (PubChem CID 171500098) has the molecular formula C24H41NO2 and a molecular weight of 375.60 g/mol. Its IUPAC name is 4-[(5S,10R)-3-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-N-methylpentanamide.

Molecular Properties

Compound Name4-[(5S,10R)-3-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-N-methylpentanamide
PubChem CID171500098
Molecular FormulaC24H41NO2
Molecular Weight375.60 g/mol
Exact Mass375.31
IUPAC Name4-[(5S,10R)-3-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-N-methylpentanamide
SMILESCNC(=O)CCC(C)C1CCC2C1CCC1C2CC[C@H]2CC(O)CC[C@@]12C
InChIInChI=1S/C24H41NO2/c1-15(4-11-23(27)25-3)18-7-8-20-19(18)9-10-22-21(20)6-5-16-14-17(26)12-13-24(16,22)2/h15-22,26H,4-14H2,1-3H3,(H,25,27)/t15?,16-,17?,18?,19?,20?,21?,22?,24+/m0/s1
InChIKeyUKMLDGKXNQSFNR-QZRFHCJMSA-N
XLogP4.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.60
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[(5S,10R)-3-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-N-methylpentanamide with MolForge

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Related Compounds

17-[(E)-hept-5-en-2-yl]-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
CID 142559581
N-methyl-4-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide
CID 20683846
4-[(3R,5R,9S,10S,13R)-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]pentanoic acid
CID 70834894
(4R)-4-[(3R,5R,8S,9S,10R,13S,14S)-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]pentanoic acid
CID 53393619
(4R)-4-[(3S,10S,13R)-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]pentanoic acid
CID 155152908
(4R)-4-[(3R,5S,8R,9R,10S,13R,14S,17R)-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]pentanoic acid
CID 11875910
(4R)-4-[(3S,5S,8S,9S,10R,13S,14R,17R)-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]pentanoic acid
CID 6604247
methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-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]pentanoate
CID 126640718
methyl (4R)-4-[(8R,9S,10S,13R,14S)-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]pentanoate
CID 58463084
2-[4-[(3R,8R,9S,10S,13R,14S,17R)-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]acetic acid
CID 10433018
(4R)-4-[(3R,10S,13R,17R)-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]-N-(2-oxopropyl)pentanamide
CID 130209589
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-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]pentanoate
CID 20849034

Frequently Asked Questions

What is the IUPAC name of 4-[(5S,10R)-3-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-N-methylpentanamide?
The IUPAC name of 4-[(5S,10R)-3-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-N-methylpentanamide (CID 171500098) is 4-[(5S,10R)-3-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-N-methylpentanamide.
What is the SMILES notation for 4-[(5S,10R)-3-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-N-methylpentanamide?
The canonical SMILES for 4-[(5S,10R)-3-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-N-methylpentanamide is CNC(=O)CCC(C)C1CCC2C1CCC1C2CC[C@H]2CC(O)CC[C@@]12C.
What is the InChIKey of 4-[(5S,10R)-3-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-N-methylpentanamide?
The InChIKey is UKMLDGKXNQSFNR-QZRFHCJMSA-N. The full InChI is InChI=1S/C24H41NO2/c1-15(4-11-23(27)25-3)18-7-8-20-19(18)9-10-22-21(20)6-5-16-14-17(26)12-13-24(16,22)2/h15-22,26H,4-14H2,1-3H3,(H,25,27)/t15?,16-,17?,18?,19?,20?,21?,22?,24+/m0/s1.
What are the key properties of 4-[(5S,10R)-3-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-N-methylpentanamide?
4-[(5S,10R)-3-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-N-methylpentanamide has a molecular weight of 375.60 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S,10R)-3-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-N-methylpentanamide is sourced from PubChem (CID 171500098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).