2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-(4-fluorobenzoyl)oxy-3-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]pentanoyl]amino]acetic acid

C33H46FNO6 — CID 171357676

IUPAC2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-(4-fluorobenzoyl)oxy-3-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]pentanoyl]amino]acetic acid
SMILESC[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](OC(=O)c4ccc(F)cc4)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H46FNO6/c1-19(4-11-28(37)35-18-29(38)39)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)16-21(32)17-27(30)41-31(40)20-5-7-22(34)8-6-20/h5-8,19,21,23-27,30,36H,4,9-18H2,1-3H3,(H,35,37)(H,38,39)/t19-,21+,23-,24-,25+,26+,27+,30+,32+,33-/m1/s1
InChIKeyPXYKVZQMEAUZRC-SHABMYLESA-N
MW571.73 g/mol
LogP5.60
Rot. Bonds8

About 2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-(4-fluorobenzoyl)oxy-3-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]pentanoyl]amino]acetic acid

2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-(4-fluorobenzoyl)oxy-3-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]pentanoyl]amino]acetic acid (PubChem CID 171357676) has the molecular formula C33H46FNO6 and a molecular weight of 571.73 g/mol. Its IUPAC name is 2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-(4-fluorobenzoyl)oxy-3-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]pentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-(4-fluorobenzoyl)oxy-3-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]pentanoyl]amino]acetic acid
PubChem CID171357676
Molecular FormulaC33H46FNO6
Molecular Weight571.73 g/mol
Exact Mass571.33
IUPAC Name2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-(4-fluorobenzoyl)oxy-3-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]pentanoyl]amino]acetic acid
SMILESC[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](OC(=O)c4ccc(F)cc4)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H46FNO6/c1-19(4-11-28(37)35-18-29(38)39)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)16-21(32)17-27(30)41-31(40)20-5-7-22(34)8-6-20/h5-8,19,21,23-27,30,36H,4,9-18H2,1-3H3,(H,35,37)(H,38,39)/t19-,21+,23-,24-,25+,26+,27+,30+,32+,33-/m1/s1
InChIKeyPXYKVZQMEAUZRC-SHABMYLESA-N
XLogP5.60
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.73
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-(4-fluorobenzoyl)oxy-3-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]pentanoyl]amino]acetic acid with MolForge

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Related Compounds

4-[2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl]benzoic acid
CID 44571623
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CID 54764025
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-isopropenyl-3a-(2-methoxyethylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 54764439
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2-hydroxyethylcarbamoyl)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 54764878
4-[7-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]heptylcarbamoyl]benzoic acid
CID 44267324
4-[[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-8a-[5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxymethyl]benzoic acid
CID 44563448
benzyl (2S)-2-[9-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]nonanoylamino]-5-amino-5-oxopentanoate
CID 66552402
2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(10-carboxydecylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid
CID 155512791
2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[11-[[(1S)-1-carboxyethyl]amino]-11-oxoundecyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid
CID 155515925
2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[6-[[(1S)-1-carboxy-2-methylpropyl]amino]-6-oxohexyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid
CID 155525306
2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(5-carboxypentylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid
CID 155556497
4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S)-3-[2-[[4-[3-[4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S)-3-benzhydryloxy-7,12-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]pentanoylamino]propylamino]-4-oxobutanoyl]amino]ethoxy]-7,12-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 44382589

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-(4-fluorobenzoyl)oxy-3-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]pentanoyl]amino]acetic acid?
The IUPAC name of 2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-(4-fluorobenzoyl)oxy-3-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]pentanoyl]amino]acetic acid (CID 171357676) is 2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-(4-fluorobenzoyl)oxy-3-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]pentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-(4-fluorobenzoyl)oxy-3-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]pentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-(4-fluorobenzoyl)oxy-3-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]pentanoyl]amino]acetic acid is C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](OC(=O)c4ccc(F)cc4)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-(4-fluorobenzoyl)oxy-3-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]pentanoyl]amino]acetic acid?
The InChIKey is PXYKVZQMEAUZRC-SHABMYLESA-N. The full InChI is InChI=1S/C33H46FNO6/c1-19(4-11-28(37)35-18-29(38)39)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)16-21(32)17-27(30)41-31(40)20-5-7-22(34)8-6-20/h5-8,19,21,23-27,30,36H,4,9-18H2,1-3H3,(H,35,37)(H,38,39)/t19-,21+,23-,24-,25+,26+,27+,30+,32+,33-/m1/s1.
What are the key properties of 2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-(4-fluorobenzoyl)oxy-3-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]pentanoyl]amino]acetic acid?
2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-(4-fluorobenzoyl)oxy-3-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]pentanoyl]amino]acetic acid has a molecular weight of 571.73 g/mol, XLogP of 5.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-(4-fluorobenzoyl)oxy-3-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]pentanoyl]amino]acetic acid is sourced from PubChem (CID 171357676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).