2-[[(4R)-4-[(3R,7S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid

C42H67NO9 — CID 153452338

IUPAC2-[[(4R)-4-[(3R,7S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid
SMILESCC(NC(=O)CC[C@@H](C)[C@H]1CCC2C3C(OC4OC5OC6(C)CCC7[C@H](C)CCC([C@H]4C)[C@@]57OO6)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C)C(=O)O
InChIInChI=1S/C42H67NO9/c1-22(9-13-34(45)43-25(4)36(46)47)28-11-12-31-35-32(15-18-40(28,31)6)39(5)17-14-27(44)20-26(39)21-33(35)48-37-24(3)30-10-8-23(2)29-16-19-41(7)50-38(49-37)42(29,30)52-51-41/h22-33,35,37-38,44H,8-21H2,1-7H3,(H,43,45)(H,46,47)/t22-,23-,24-,25?,26?,27-,28-,29?,30?,31?,32?,33?,35?,37?,38?,39+,40-,41?,42-/m1/s1
InChIKeyUMDFHHLWKIISQE-GUZFZJMLSA-N
MW730.00 g/mol
LogP7.21
Rot. Bonds8

About 2-[[(4R)-4-[(3R,7S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid

2-[[(4R)-4-[(3R,7S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid (PubChem CID 153452338) has the molecular formula C42H67NO9 and a molecular weight of 730.00 g/mol. Its IUPAC name is 2-[[(4R)-4-[(3R,7S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(4R)-4-[(3R,7S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid
PubChem CID153452338
Molecular FormulaC42H67NO9
Molecular Weight730.00 g/mol
Exact Mass729.48
IUPAC Name2-[[(4R)-4-[(3R,7S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid
SMILESCC(NC(=O)CC[C@@H](C)[C@H]1CCC2C3C(OC4OC5OC6(C)CCC7[C@H](C)CCC([C@H]4C)[C@@]57OO6)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C)C(=O)O
InChIInChI=1S/C42H67NO9/c1-22(9-13-34(45)43-25(4)36(46)47)28-11-12-31-35-32(15-18-40(28,31)6)39(5)17-14-27(44)20-26(39)21-33(35)48-37-24(3)30-10-8-23(2)29-16-19-41(7)50-38(49-37)42(29,30)52-51-41/h22-33,35,37-38,44H,8-21H2,1-7H3,(H,43,45)(H,46,47)/t22-,23-,24-,25?,26?,27-,28-,29?,30?,31?,32?,33?,35?,37?,38?,39+,40-,41?,42-/m1/s1
InChIKeyUMDFHHLWKIISQE-GUZFZJMLSA-N
XLogP7.21
TPSA132.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.00
LogP ≤ 57.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Analyze 2-[[(4R)-4-[(3R,7S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid with MolForge

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Related Compounds

(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-7-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 153452334
2-[[(4R)-4-[(3R,10S,12S,13R,17R)-7,12-dihydroxy-10,13-dimethyl-3-[[(1S,5R,8S,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid
CID 160523629
(4R)-4-[(3R,6S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-6-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 153452368
(4R)-4-[(3R,6S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-6-[2-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 153452358
(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 164612953
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-3-[[2-[(1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 132502934
(2S)-3-hydroxy-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propanoic acid
CID 95796315
(2R)-3-hydroxy-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propanoic acid
CID 95372184
(2R)-2-methyl-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoic acid
CID 14563722
(4R)-4-[(3R,5R,10S,13R)-3-hydroxy-7,10,13-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 130196588
(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(dimethylamino)pentan-2-yl]-10,13-dimethyl-3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-7,12-diol
CID 164611585
4-(3-hydroxy-7-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 123214646

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-4-[(3R,7S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid?
The IUPAC name of 2-[[(4R)-4-[(3R,7S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid (CID 153452338) is 2-[[(4R)-4-[(3R,7S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(4R)-4-[(3R,7S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[(4R)-4-[(3R,7S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid is CC(NC(=O)CC[C@@H](C)[C@H]1CCC2C3C(OC4OC5OC6(C)CCC7[C@H](C)CCC([C@H]4C)[C@@]57OO6)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C)C(=O)O.
What is the InChIKey of 2-[[(4R)-4-[(3R,7S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid?
The InChIKey is UMDFHHLWKIISQE-GUZFZJMLSA-N. The full InChI is InChI=1S/C42H67NO9/c1-22(9-13-34(45)43-25(4)36(46)47)28-11-12-31-35-32(15-18-40(28,31)6)39(5)17-14-27(44)20-26(39)21-33(35)48-37-24(3)30-10-8-23(2)29-16-19-41(7)50-38(49-37)42(29,30)52-51-41/h22-33,35,37-38,44H,8-21H2,1-7H3,(H,43,45)(H,46,47)/t22-,23-,24-,25?,26?,27-,28-,29?,30?,31?,32?,33?,35?,37?,38?,39+,40-,41?,42-/m1/s1.
What are the key properties of 2-[[(4R)-4-[(3R,7S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid?
2-[[(4R)-4-[(3R,7S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid has a molecular weight of 730.00 g/mol, XLogP of 7.21, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-4-[(3R,7S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 153452338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).