4-[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]phenoxy]-1-hydroxyethyl]benzoic acid

C45H65NO6 — CID 70956227

IUPAC4-[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]phenoxy]-1-hydroxyethyl]benzoic acid
SMILESCCCC1(C(=O)NCCc2cccc(OCC(O)c3ccc(C(=O)O)cc3)c2)CC[C@]2(C)C(CCC3C4(C)CCC(O)C(C)(C)C4CCC32C)C1C
InChIInChI=1S/C45H65NO6/c1-8-21-45(40(51)46-26-20-30-10-9-11-33(27-30)52-28-35(47)31-12-14-32(15-13-31)39(49)50)25-24-43(6)34(29(45)2)16-17-37-42(5)22-19-38(48)41(3,4)36(42)18-23-44(37,43)7/h9-15,27,29,34-38,47-48H,8,16-26,28H2,1-7H3,(H,46,51)(H,49,50)/t29?,34?,35?,36?,37?,38?,42?,43-,44?,45?/m1/s1
InChIKeyDJUGGOLNOBKTKL-NHSHROBLSA-N
MW716.02 g/mol
LogP9.01
Rot. Bonds11

About 4-[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]phenoxy]-1-hydroxyethyl]benzoic acid

4-[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]phenoxy]-1-hydroxyethyl]benzoic acid (PubChem CID 70956227) has the molecular formula C45H65NO6 and a molecular weight of 716.02 g/mol. Its IUPAC name is 4-[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]phenoxy]-1-hydroxyethyl]benzoic acid.

Molecular Properties

Compound Name4-[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]phenoxy]-1-hydroxyethyl]benzoic acid
PubChem CID70956227
Molecular FormulaC45H65NO6
Molecular Weight716.02 g/mol
Exact Mass715.48
IUPAC Name4-[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]phenoxy]-1-hydroxyethyl]benzoic acid
SMILESCCCC1(C(=O)NCCc2cccc(OCC(O)c3ccc(C(=O)O)cc3)c2)CC[C@]2(C)C(CCC3C4(C)CCC(O)C(C)(C)C4CCC32C)C1C
InChIInChI=1S/C45H65NO6/c1-8-21-45(40(51)46-26-20-30-10-9-11-33(27-30)52-28-35(47)31-12-14-32(15-13-31)39(49)50)25-24-43(6)34(29(45)2)16-17-37-42(5)22-19-38(48)41(3,4)36(42)18-23-44(37,43)7/h9-15,27,29,34-38,47-48H,8,16-26,28H2,1-7H3,(H,46,51)(H,49,50)/t29?,34?,35?,36?,37?,38?,42?,43-,44?,45?/m1/s1
InChIKeyDJUGGOLNOBKTKL-NHSHROBLSA-N
XLogP9.01
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.02
LogP ≤ 59.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[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]phenoxy]-1-hydroxyethyl]benzoic acid with MolForge

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Related Compounds

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
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
(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
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
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 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
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
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-N-[(3-methoxyphenyl)methyl]-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-carboxamide
CID 59783363
benzyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-1,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 90338165
(3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide
CID 143826831
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-[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]phenoxy]-1-hydroxyethyl]benzoic acid?
The IUPAC name of 4-[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]phenoxy]-1-hydroxyethyl]benzoic acid (CID 70956227) is 4-[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]phenoxy]-1-hydroxyethyl]benzoic acid.
What is the SMILES notation for 4-[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]phenoxy]-1-hydroxyethyl]benzoic acid?
The canonical SMILES for 4-[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]phenoxy]-1-hydroxyethyl]benzoic acid is CCCC1(C(=O)NCCc2cccc(OCC(O)c3ccc(C(=O)O)cc3)c2)CC[C@]2(C)C(CCC3C4(C)CCC(O)C(C)(C)C4CCC32C)C1C.
What is the InChIKey of 4-[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]phenoxy]-1-hydroxyethyl]benzoic acid?
The InChIKey is DJUGGOLNOBKTKL-NHSHROBLSA-N. The full InChI is InChI=1S/C45H65NO6/c1-8-21-45(40(51)46-26-20-30-10-9-11-33(27-30)52-28-35(47)31-12-14-32(15-13-31)39(49)50)25-24-43(6)34(29(45)2)16-17-37-42(5)22-19-38(48)41(3,4)36(42)18-23-44(37,43)7/h9-15,27,29,34-38,47-48H,8,16-26,28H2,1-7H3,(H,46,51)(H,49,50)/t29?,34?,35?,36?,37?,38?,42?,43-,44?,45?/m1/s1.
What are the key properties of 4-[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]phenoxy]-1-hydroxyethyl]benzoic acid?
4-[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]phenoxy]-1-hydroxyethyl]benzoic acid has a molecular weight of 716.02 g/mol, XLogP of 9.01, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]phenoxy]-1-hydroxyethyl]benzoic acid is sourced from PubChem (CID 70956227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).