(4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-(2-aminoacetyl)oxy-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]pentanoic acid

C26H43NO5 — CID 67358234

IUPAC(4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-(2-aminoacetyl)oxy-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]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](OC(=O)CN)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H43NO5/c1-15(4-7-22(29)30)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(32-23(31)14-27)12-16(25)13-21(24)28/h15-21,24,28H,4-14,27H2,1-3H3,(H,29,30)/t15-,16?,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
InChIKeyPYCDNAXAMNCLLJ-BABIWEJYSA-N
MW449.63 g/mol
LogP3.99
Rot. Bonds6

About (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-(2-aminoacetyl)oxy-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]pentanoic acid

(4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-(2-aminoacetyl)oxy-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]pentanoic acid (PubChem CID 67358234) has the molecular formula C26H43NO5 and a molecular weight of 449.63 g/mol. Its IUPAC name is (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-(2-aminoacetyl)oxy-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]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-(2-aminoacetyl)oxy-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]pentanoic acid
PubChem CID67358234
Molecular FormulaC26H43NO5
Molecular Weight449.63 g/mol
Exact Mass449.31
IUPAC Name(4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-(2-aminoacetyl)oxy-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]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](OC(=O)CN)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H43NO5/c1-15(4-7-22(29)30)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(32-23(31)14-27)12-16(25)13-21(24)28/h15-21,24,28H,4-14,27H2,1-3H3,(H,29,30)/t15-,16?,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
InChIKeyPYCDNAXAMNCLLJ-BABIWEJYSA-N
XLogP3.99
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.63
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-(2-aminoacetyl)oxy-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]pentanoic acid with MolForge

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Related Compounds

2-aminoacetic acid;(4R)-4-[(3R,5S,7R,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]pentanoic acid
CID 68646300
(4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-[(4R)-4-[(3R,7R,10S,13R,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]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 54524967
(4R)-4-[7-hydroxy-3-(2-hydroxyethoxy)-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 59408099
(4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-[4-[bis(2-chloroethyl)amino]butanoyloxy]-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]pentanoic acid
CID 14275883
(4R)-4-[(3S,7S,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]pentanoic acid
CID 168845547
4-[(5S,8S,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]pentanoic acid
CID 134225134
(4S)-4-[(3R,5R,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]pentanoic acid
CID 94828523
(4R)-4-[(3S,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]pentanoic acid
CID 173051077
4-[(5R,8R,9R,10R,13S,14S,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]pentanoic acid
CID 162953594
(4S)-4-[(3R,5R,7R,8R,9R,10S,13R,14S,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]pentanoic acid
CID 138107681
4-[(3R,5S,7S,8R,9S,10S,13R,14S)-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 126672054
(4R)-4-[(3S,7S,8S,9R,10S,13R,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]pentanoic acid
CID 90877147

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-(2-aminoacetyl)oxy-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]pentanoic acid?
The IUPAC name of (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-(2-aminoacetyl)oxy-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]pentanoic acid (CID 67358234) is (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-(2-aminoacetyl)oxy-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]pentanoic acid.
What is the SMILES notation for (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-(2-aminoacetyl)oxy-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]pentanoic acid?
The canonical SMILES for (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-(2-aminoacetyl)oxy-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]pentanoic acid is C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](OC(=O)CN)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-(2-aminoacetyl)oxy-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]pentanoic acid?
The InChIKey is PYCDNAXAMNCLLJ-BABIWEJYSA-N. The full InChI is InChI=1S/C26H43NO5/c1-15(4-7-22(29)30)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(32-23(31)14-27)12-16(25)13-21(24)28/h15-21,24,28H,4-14,27H2,1-3H3,(H,29,30)/t15-,16?,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1.
What are the key properties of (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-(2-aminoacetyl)oxy-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]pentanoic acid?
(4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-(2-aminoacetyl)oxy-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]pentanoic acid has a molecular weight of 449.63 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-(2-aminoacetyl)oxy-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]pentanoic acid is sourced from PubChem (CID 67358234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).