4-[(3R,7S,10R,13R)-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

C24H41NO4 — CID 143549537

IUPAC4-[(3R,7S,10R,13R)-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
SMILESCC(CCC(N)=O)C1CCC2C3C(O)C(O)C4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C24H41NO4/c1-13(4-7-19(25)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(26)12-18(24)21(28)22(20)29/h13-18,20-22,26,28-29H,4-12H2,1-3H3,(H2,25,27)/t13?,14-,15?,16?,17?,18?,20?,21?,22?,23-,24-/m1/s1
InChIKeyHDJGRPRDEJBJHQ-SXMMBEDFSA-N
MW407.60 g/mol
LogP2.85
Rot. Bonds4

About 4-[(3R,7S,10R,13R)-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

4-[(3R,7S,10R,13R)-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 (PubChem CID 143549537) has the molecular formula C24H41NO4 and a molecular weight of 407.60 g/mol. Its IUPAC name is 4-[(3R,7S,10R,13R)-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.

Molecular Properties

Compound Name4-[(3R,7S,10R,13R)-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
PubChem CID143549537
Molecular FormulaC24H41NO4
Molecular Weight407.60 g/mol
Exact Mass407.30
IUPAC Name4-[(3R,7S,10R,13R)-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
SMILESCC(CCC(N)=O)C1CCC2C3C(O)C(O)C4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C24H41NO4/c1-13(4-7-19(25)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(26)12-18(24)21(28)22(20)29/h13-18,20-22,26,28-29H,4-12H2,1-3H3,(H2,25,27)/t13?,14-,15?,16?,17?,18?,20?,21?,22?,23-,24-/m1/s1
InChIKeyHDJGRPRDEJBJHQ-SXMMBEDFSA-N
XLogP2.85
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.60
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[(3R,7S,10R,13R)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-4-[(3R,5R,6S,7S,8S,9S,10R,13R,14S)-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]pentanoic acid
CID 53477700
(4R)-4-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-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]pentanoate
CID 20849047
methyl (4R)-4-[(3R,5R,6R,7R,8S,9S,10R,13R,14S,17R)-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]pentanoate
CID 14445280
(3R)-3-[(3R,5R,6R,7R,8S,9S,10R,13R,14S,17R)-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]butanoic acid
CID 118701766
3-methyl-2-[4-(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)pentanoylamino]butanoic acid
CID 163136435
(2S)-3-methyl-2-[[(4R)-4-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-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]pentanoyl]amino]butanoic acid
CID 163136436
(4R)-4-[(3R,5S,7S,8S,9S,10R,13R,14S,17R)-6-fluoro-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]pentanoic acid
CID 67908262
(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
(2S)-2-[[(4R)-4-[(3R,5R,6S,7R,8S,9S,10R,13R,14S,17R)-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]pentanoyl]amino]butanedioic acid
CID 163158030
(6R)-3-hydroxy-2-methyl-6-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-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]heptanoic acid
CID 102505609
ethyl 2-[methyl-[(4R)-4-[(3R,6R,10R,13R,17R)-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]pentanoyl]amino]acetate
CID 167618989
4-[(3R,5S,6R,7S,10S,13R,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 10092772

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,7S,10R,13R)-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?
The IUPAC name of 4-[(3R,7S,10R,13R)-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 143549537) is 4-[(3R,7S,10R,13R)-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.
What is the SMILES notation for 4-[(3R,7S,10R,13R)-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?
The canonical SMILES for 4-[(3R,7S,10R,13R)-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 is CC(CCC(N)=O)C1CCC2C3C(O)C(O)C4C[C@H](O)CC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of 4-[(3R,7S,10R,13R)-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?
The InChIKey is HDJGRPRDEJBJHQ-SXMMBEDFSA-N. The full InChI is InChI=1S/C24H41NO4/c1-13(4-7-19(25)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(26)12-18(24)21(28)22(20)29/h13-18,20-22,26,28-29H,4-12H2,1-3H3,(H2,25,27)/t13?,14-,15?,16?,17?,18?,20?,21?,22?,23-,24-/m1/s1.
What are the key properties of 4-[(3R,7S,10R,13R)-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?
4-[(3R,7S,10R,13R)-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 has a molecular weight of 407.60 g/mol, XLogP of 2.85, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,7S,10R,13R)-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 is sourced from PubChem (CID 143549537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).