(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-3-methoxycarbonyl-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

C26H42O4 — CID 126961694

IUPAC(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-3-methoxycarbonyl-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
SMILESCOC(=O)C1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1
InChIInChI=1S/C26H42O4/c1-16(5-10-23(27)28)20-8-9-21-19-7-6-18-15-17(24(29)30-4)11-13-25(18,2)22(19)12-14-26(20,21)3/h16-22H,5-15H2,1-4H3,(H,27,28)/t16-,17?,18-,19+,20-,21+,22+,25+,26-/m1/s1
InChIKeyYSBXBQCTTIOQOO-BPNNUEQISA-N
MW418.62 g/mol
LogP5.94
Rot. Bonds5

About (4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-3-methoxycarbonyl-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

(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-3-methoxycarbonyl-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 (PubChem CID 126961694) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is (4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-3-methoxycarbonyl-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.

Molecular Properties

Compound Name(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-3-methoxycarbonyl-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
PubChem CID126961694
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-3-methoxycarbonyl-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
SMILESCOC(=O)C1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1
InChIInChI=1S/C26H42O4/c1-16(5-10-23(27)28)20-8-9-21-19-7-6-18-15-17(24(29)30-4)11-13-25(18,2)22(19)12-14-26(20,21)3/h16-22H,5-15H2,1-4H3,(H,27,28)/t16-,17?,18-,19+,20-,21+,22+,25+,26-/m1/s1
InChIKeyYSBXBQCTTIOQOO-BPNNUEQISA-N
XLogP5.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-3-methoxycarbonyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-3-methoxycarbonyl-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?
The IUPAC name of (4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-3-methoxycarbonyl-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 126961694) is (4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-3-methoxycarbonyl-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.
What is the SMILES notation for (4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-3-methoxycarbonyl-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?
The canonical SMILES for (4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-3-methoxycarbonyl-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 is COC(=O)C1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1.
What is the InChIKey of (4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-3-methoxycarbonyl-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?
The InChIKey is YSBXBQCTTIOQOO-BPNNUEQISA-N. The full InChI is InChI=1S/C26H42O4/c1-16(5-10-23(27)28)20-8-9-21-19-7-6-18-15-17(24(29)30-4)11-13-25(18,2)22(19)12-14-26(20,21)3/h16-22H,5-15H2,1-4H3,(H,27,28)/t16-,17?,18-,19+,20-,21+,22+,25+,26-/m1/s1.
What are the key properties of (4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-3-methoxycarbonyl-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?
(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-3-methoxycarbonyl-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 has a molecular weight of 418.62 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-3-methoxycarbonyl-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 is sourced from PubChem (CID 126961694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).