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

C43H62N2O5S — CID 70956235

IUPAC5-[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
SMILESCCCC1(C(=O)NCc2cccc(C(=O)NCCc3ccc(C(=O)O)s3)c2)CC[C@]2(C)C(CCC3C4(C)CCC(O)C(C)(C)C4CCC32C)C1C
InChIInChI=1S/C43H62N2O5S/c1-8-19-43(38(50)45-26-28-10-9-11-29(25-28)36(47)44-24-18-30-12-14-32(51-30)37(48)49)23-22-41(6)31(27(43)2)13-15-34-40(5)20-17-35(46)39(3,4)33(40)16-21-42(34,41)7/h9-12,14,25,27,31,33-35,46H,8,13,15-24,26H2,1-7H3,(H,44,47)(H,45,50)(H,48,49)/t27?,31?,33?,34?,35?,40?,41-,42?,43?/m1/s1
InChIKeyWONGBIFCPXUDQE-HFGSYMQASA-N
MW719.05 g/mol
LogP8.89
Rot. Bonds10

About 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

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 (PubChem CID 70956235) has the molecular formula C43H62N2O5S and a molecular weight of 719.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID70956235
Molecular FormulaC43H62N2O5S
Molecular Weight719.05 g/mol
Exact Mass718.44
IUPAC Name5-[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
SMILESCCCC1(C(=O)NCc2cccc(C(=O)NCCc3ccc(C(=O)O)s3)c2)CC[C@]2(C)C(CCC3C4(C)CCC(O)C(C)(C)C4CCC32C)C1C
InChIInChI=1S/C43H62N2O5S/c1-8-19-43(38(50)45-26-28-10-9-11-29(25-28)36(47)44-24-18-30-12-14-32(51-30)37(48)49)23-22-41(6)31(27(43)2)13-15-34-40(5)20-17-35(46)39(3,4)33(40)16-21-42(34,41)7/h9-12,14,25,27,31,33-35,46H,8,13,15-24,26H2,1-7H3,(H,44,47)(H,45,50)(H,48,49)/t27?,31?,33?,34?,35?,40?,41-,42?,43?/m1/s1
InChIKeyWONGBIFCPXUDQE-HFGSYMQASA-N
XLogP8.89
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.05
LogP ≤ 58.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 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 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
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
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
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
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
5-[[[3-[[(9-hydroxy-5a-iodo-5b,8,8,11a-tetramethyl-1-propan-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]methyl]thiophene-2-carboxylic acid
CID 145495242
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
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
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,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methylcarbamoyl]phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
CID 25095403
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC1(C(=O)NCc2cccc(C(=O)NCCc3ccc(C(=O)O)s3)c2)CC[C@]2(C)C(CCC3C4(C)CCC(O)C(C)(C)C4CCC32C)C1C.
What is the InChIKey of 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?
The InChIKey is WONGBIFCPXUDQE-HFGSYMQASA-N. The full InChI is InChI=1S/C43H62N2O5S/c1-8-19-43(38(50)45-26-28-10-9-11-29(25-28)36(47)44-24-18-30-12-14-32(51-30)37(48)49)23-22-41(6)31(27(43)2)13-15-34-40(5)20-17-35(46)39(3,4)33(40)16-21-42(34,41)7/h9-12,14,25,27,31,33-35,46H,8,13,15-24,26H2,1-7H3,(H,44,47)(H,45,50)(H,48,49)/t27?,31?,33?,34?,35?,40?,41-,42?,43?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 719.05 g/mol, XLogP of 8.89, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70956235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).