(4R)-4-(5-amino-3-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid

C25H43NO3 — CID 144728616

IUPAC(4R)-4-(5-amino-3-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
SMILESCOC1CCC2(C)C3CCC4(C)C(CCC4[C@H](C)CCC(=O)O)C3CCC2(N)C1
InChIInChI=1S/C25H43NO3/c1-16(5-8-22(27)28)19-6-7-20-18-10-14-25(26)15-17(29-4)9-13-24(25,3)21(18)11-12-23(19,20)2/h16-21H,5-15,26H2,1-4H3,(H,27,28)/t16-,17?,18?,19?,20?,21?,23?,24?,25?/m1/s1
InChIKeyUZEKTOHGPYWXHF-WRAFIJKQSA-N
MW405.62 g/mol
LogP5.24
Rot. Bonds5

About (4R)-4-(5-amino-3-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid

(4R)-4-(5-amino-3-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid (PubChem CID 144728616) has the molecular formula C25H43NO3 and a molecular weight of 405.62 g/mol. Its IUPAC name is (4R)-4-(5-amino-3-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid.

Molecular Properties

Compound Name(4R)-4-(5-amino-3-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
PubChem CID144728616
Molecular FormulaC25H43NO3
Molecular Weight405.62 g/mol
Exact Mass405.32
IUPAC Name(4R)-4-(5-amino-3-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
SMILESCOC1CCC2(C)C3CCC4(C)C(CCC4[C@H](C)CCC(=O)O)C3CCC2(N)C1
InChIInChI=1S/C25H43NO3/c1-16(5-8-22(27)28)19-6-7-20-18-10-14-25(26)15-17(29-4)9-13-24(25,3)21(18)11-12-23(19,20)2/h16-21H,5-15,26H2,1-4H3,(H,27,28)/t16-,17?,18?,19?,20?,21?,23?,24?,25?/m1/s1
InChIKeyUZEKTOHGPYWXHF-WRAFIJKQSA-N
XLogP5.24
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.62
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4R)-4-(5-amino-3-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid with MolForge

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Related Compounds

(4R)-4-[(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 90817460
(4R)-4-[(5S,10R,13R)-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 143398918
(4R)-4-[(1S,2R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pentanoic acid
CID 66861137
4-[(5R,10R,13R,17R)-5-amino-3-[(ethylaminomethylamino)methyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-oxopentanamide
CID 163886815
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-(2-methoxyethoxy)-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 155454248
(4R)-4-[(3S,5R,8R,10S,13R)-3-acetyloxy-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 155454665
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[3-methoxy-2-(methoxymethyl)propanoyl]oxy-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 155454268
4-[(3R,5R,9R,10S,13R,14S)-3-[(2S)-2-amino-3-carboxypropanoyl]oxy-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 69298113
(4R)-4-[(8R,9S,10S,13R,14S,17R)-2,2,3,3-tetrahydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 67052817
4-(3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 134253670
methyl (4R)-4-[(3R,10S,13R)-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]pentanoate
CID 170743189
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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(5-amino-3-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid?
The IUPAC name of (4R)-4-(5-amino-3-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid (CID 144728616) is (4R)-4-(5-amino-3-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid.
What is the SMILES notation for (4R)-4-(5-amino-3-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid?
The canonical SMILES for (4R)-4-(5-amino-3-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid is COC1CCC2(C)C3CCC4(C)C(CCC4[C@H](C)CCC(=O)O)C3CCC2(N)C1.
What is the InChIKey of (4R)-4-(5-amino-3-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid?
The InChIKey is UZEKTOHGPYWXHF-WRAFIJKQSA-N. The full InChI is InChI=1S/C25H43NO3/c1-16(5-8-22(27)28)19-6-7-20-18-10-14-25(26)15-17(29-4)9-13-24(25,3)21(18)11-12-23(19,20)2/h16-21H,5-15,26H2,1-4H3,(H,27,28)/t16-,17?,18?,19?,20?,21?,23?,24?,25?/m1/s1.
What are the key properties of (4R)-4-(5-amino-3-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid?
(4R)-4-(5-amino-3-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid has a molecular weight of 405.62 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(5-amino-3-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid is sourced from PubChem (CID 144728616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).