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

C24H41NO5 — CID 54043268

IUPAC(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-amino-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@]3(N)O
InChIInChI=1S/C24H41NO5/c1-13(4-7-20(28)29)16-5-6-17-21-18(11-19(27)23(16,17)3)22(2)9-8-15(26)10-14(22)12-24(21,25)30/h13-19,21,26-27,30H,4-12,25H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,21+,22+,23-,24-/m1/s1
InChIKeyLNVCOOXFPCDSGA-UZHUJFNTSA-N
MW423.59 g/mol
LogP2.74
Rot. Bonds4

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

(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-amino-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 54043268) has the molecular formula C24H41NO5 and a molecular weight of 423.59 g/mol. Its IUPAC name is (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-amino-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-amino-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID54043268
Molecular FormulaC24H41NO5
Molecular Weight423.59 g/mol
Exact Mass423.30
IUPAC Name(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-amino-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@]3(N)O
InChIInChI=1S/C24H41NO5/c1-13(4-7-20(28)29)16-5-6-17-21-18(11-19(27)23(16,17)3)22(2)9-8-15(26)10-14(22)12-24(21,25)30/h13-19,21,26-27,30H,4-12,25H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,21+,22+,23-,24-/m1/s1
InChIKeyLNVCOOXFPCDSGA-UZHUJFNTSA-N
XLogP2.74
TPSA124.01 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 52.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Related Compounds

4-(7-amino-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 123411903
(4R)-4-[(3S,5S,8R,9S,10S,12R,13R,14S,17S)-3,12-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 7000965
(4R)-4-[(3S,5S,8S,9R,10R,12R,13S,14R,17S)-3,12-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 140609403
(4R)-4-[(3R,9S,12S,14S)-3,12-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 126672053
4-[(3R,12S)-3,12-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 45358122
4-[(3R,5R,8R,9S,10S,12S,14S)-3,12-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 162523132
(4S)-4-[(3R,5R,8S,9R,10S,12S,13R,14S,17R)-3,12-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 51411346
(4R)-4-[(3S,5S,8S,9R,10S,12R,13S,14R,17S)-3,12-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 124907310
4-[(3R,5S,10S,12S,13R,17R)-3,12-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 59603119
(4R)-4-[(3R,5S,8S,9R,10S,12S,13R,14S,17R)-3,12-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 7091730
(4R)-4-[(3S,5S,8S,9R,10R,12R,13S,14R,17S)-3,12-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;dihydrate
CID 140609402
(4R)-4-[(3R,5S,7S,8R,9S,10S,12R,13R,14S,17R)-3,7,12-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 5283872

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-amino-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The IUPAC name of (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-amino-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 54043268) is (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-amino-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-amino-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The canonical SMILES for (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-amino-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@]3(N)O.
What is the InChIKey of (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-amino-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The InChIKey is LNVCOOXFPCDSGA-UZHUJFNTSA-N. The full InChI is InChI=1S/C24H41NO5/c1-13(4-7-20(28)29)16-5-6-17-21-18(11-19(27)23(16,17)3)22(2)9-8-15(26)10-14(22)12-24(21,25)30/h13-19,21,26-27,30H,4-12,25H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,21+,22+,23-,24-/m1/s1.
What are the key properties of (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-amino-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-amino-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 423.59 g/mol, XLogP of 2.74, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-amino-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 54043268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).