4-[[[3-[2-[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]ethyl]benzoyl]amino]methyl]-3-fluorobenzoic acid

C45H63FN2O5 — CID 70956254

IUPAC4-[[[3-[2-[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]ethyl]benzoyl]amino]methyl]-3-fluorobenzoic acid
SMILESCCCC1(C(=O)NCCc2cccc(C(=O)NCc3ccc(C(=O)O)cc3F)c2)CC[C@]2(C)C(CCC3C4(C)CCC(O)C(C)(C)C4CCC32C)C1C
InChIInChI=1S/C45H63FN2O5/c1-8-19-45(40(53)47-24-18-29-10-9-11-30(25-29)38(50)48-27-32-13-12-31(39(51)52)26-34(32)46)23-22-43(6)33(28(45)2)14-15-36-42(5)20-17-37(49)41(3,4)35(42)16-21-44(36,43)7/h9-13,25-26,28,33,35-37,49H,8,14-24,27H2,1-7H3,(H,47,53)(H,48,50)(H,51,52)/t28?,33?,35?,36?,37?,42?,43-,44?,45?/m1/s1
InChIKeyIFUDROVRGJFOSA-GHAJLYBISA-N
MW731.01 g/mol
LogP8.97
Rot. Bonds10

About 4-[[[3-[2-[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]ethyl]benzoyl]amino]methyl]-3-fluorobenzoic acid

4-[[[3-[2-[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]ethyl]benzoyl]amino]methyl]-3-fluorobenzoic acid (PubChem CID 70956254) has the molecular formula C45H63FN2O5 and a molecular weight of 731.01 g/mol. Its IUPAC name is 4-[[[3-[2-[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]ethyl]benzoyl]amino]methyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[[3-[2-[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]ethyl]benzoyl]amino]methyl]-3-fluorobenzoic acid
PubChem CID70956254
Molecular FormulaC45H63FN2O5
Molecular Weight731.01 g/mol
Exact Mass730.47
IUPAC Name4-[[[3-[2-[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]ethyl]benzoyl]amino]methyl]-3-fluorobenzoic acid
SMILESCCCC1(C(=O)NCCc2cccc(C(=O)NCc3ccc(C(=O)O)cc3F)c2)CC[C@]2(C)C(CCC3C4(C)CCC(O)C(C)(C)C4CCC32C)C1C
InChIInChI=1S/C45H63FN2O5/c1-8-19-45(40(53)47-24-18-29-10-9-11-30(25-29)38(50)48-27-32-13-12-31(39(51)52)26-34(32)46)23-22-43(6)33(28(45)2)14-15-36-42(5)20-17-37(49)41(3,4)35(42)16-21-44(36,43)7/h9-13,25-26,28,33,35-37,49H,8,14-24,27H2,1-7H3,(H,47,53)(H,48,50)(H,51,52)/t28?,33?,35?,36?,37?,42?,43-,44?,45?/m1/s1
InChIKeyIFUDROVRGJFOSA-GHAJLYBISA-N
XLogP8.97
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.01
LogP ≤ 58.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[[[3-[2-[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]ethyl]benzoyl]amino]methyl]-3-fluorobenzoic acid with MolForge

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Related Compounds

(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-N-[2-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]ethyl]-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carboxamide
CID 70956142
methyl 6-[[[3-[2-[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]ethyl]benzoyl]amino]methyl]pyridine-3-carboxylate
CID 70956218
methyl 4-[2-[[3-[[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]methyl]-4-fluorobenzoyl]amino]ethyl]benzoate
CID 70956196
5-[2-[[3-[[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]methyl]benzoyl]amino]ethyl]thiophene-2-carboxylic acid
CID 70956235
2-[3-[2-[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]ethyl]phenyl]-3H-benzimidazole-5-carboxylic acid
CID 70956259
methyl 4-[2-[[5-[[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]methyl]-2-fluorobenzoyl]amino]ethyl]benzoate
CID 70956240
methyl 2-[[4-[[[3-[2-[[(5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl]benzoyl]amino]methyl]benzoyl]amino]-3-methylbutanoate
CID 71057949
4-[[[3-[2-[(9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl)amino]ethyl]benzoyl]amino]methyl]benzoic acid
CID 145495103
3-[1-[[3-[[[(1R,5aR)-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]methyl]benzoyl]amino]-2-methylpropan-2-yl]benzoic acid
CID 89135191
3-[[[3-[[[(5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]-4-fluorobenzoyl]amino]methyl]-2-fluorobenzoic acid
CID 71057946
4-[[3-[2-[(9-hydroxy-5a-iodo-5b,8,8,11a-tetramethyl-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]benzoyl]amino]cyclohexane-1-carboxylic acid
CID 145494983
benzyl N-[2-[[3-[[[(1R,3aS,5aR,5bR,9S,11aR,11bR,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]methyl]benzoyl]amino]ethyl]carbamate
CID 25094859

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[2-[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]ethyl]benzoyl]amino]methyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[[[3-[2-[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]ethyl]benzoyl]amino]methyl]-3-fluorobenzoic acid (CID 70956254) is 4-[[[3-[2-[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]ethyl]benzoyl]amino]methyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[[[3-[2-[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]ethyl]benzoyl]amino]methyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[[[3-[2-[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]ethyl]benzoyl]amino]methyl]-3-fluorobenzoic acid is CCCC1(C(=O)NCCc2cccc(C(=O)NCc3ccc(C(=O)O)cc3F)c2)CC[C@]2(C)C(CCC3C4(C)CCC(O)C(C)(C)C4CCC32C)C1C.
What is the InChIKey of 4-[[[3-[2-[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]ethyl]benzoyl]amino]methyl]-3-fluorobenzoic acid?
The InChIKey is IFUDROVRGJFOSA-GHAJLYBISA-N. The full InChI is InChI=1S/C45H63FN2O5/c1-8-19-45(40(53)47-24-18-29-10-9-11-30(25-29)38(50)48-27-32-13-12-31(39(51)52)26-34(32)46)23-22-43(6)33(28(45)2)14-15-36-42(5)20-17-37(49)41(3,4)35(42)16-21-44(36,43)7/h9-13,25-26,28,33,35-37,49H,8,14-24,27H2,1-7H3,(H,47,53)(H,48,50)(H,51,52)/t28?,33?,35?,36?,37?,42?,43-,44?,45?/m1/s1.
What are the key properties of 4-[[[3-[2-[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]ethyl]benzoyl]amino]methyl]-3-fluorobenzoic acid?
4-[[[3-[2-[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]ethyl]benzoyl]amino]methyl]-3-fluorobenzoic acid has a molecular weight of 731.01 g/mol, XLogP of 8.97, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-[2-[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]ethyl]benzoyl]amino]methyl]-3-fluorobenzoic acid is sourced from PubChem (CID 70956254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).