(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

C43H63N3O3 — CID 70956142

IUPAC(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
SMILESCCCC1(C(=O)NCCc2cccc(C(=O)NCc3ccccn3)c2)CC[C@]2(C)C(CCC3C4(C)CCC(O)C(C)(C)C4CCC32C)C1C
InChIInChI=1S/C43H63N3O3/c1-8-20-43(38(49)45-26-19-30-12-11-13-31(27-30)37(48)46-28-32-14-9-10-25-44-32)24-23-41(6)33(29(43)2)15-16-35-40(5)21-18-36(47)39(3,4)34(40)17-22-42(35,41)7/h9-14,25,27,29,33-36,47H,8,15-24,26,28H2,1-7H3,(H,45,49)(H,46,48)/t29?,33?,34?,35?,36?,40?,41-,42?,43?/m1/s1
InChIKeyMMYZLOJLFTXLMS-NATNXPBBSA-N
MW670.00 g/mol
LogP8.52
Rot. Bonds9

About (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

(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 (PubChem CID 70956142) has the molecular formula C43H63N3O3 and a molecular weight of 670.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70956142
Molecular FormulaC43H63N3O3
Molecular Weight670.00 g/mol
Exact Mass669.49
IUPAC Name(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
SMILESCCCC1(C(=O)NCCc2cccc(C(=O)NCc3ccccn3)c2)CC[C@]2(C)C(CCC3C4(C)CCC(O)C(C)(C)C4CCC32C)C1C
InChIInChI=1S/C43H63N3O3/c1-8-20-43(38(49)45-26-19-30-12-11-13-31(27-30)37(48)46-28-32-14-9-10-25-44-32)24-23-41(6)33(29(43)2)15-16-35-40(5)21-18-36(47)39(3,4)34(40)17-22-42(35,41)7/h9-14,25,27,29,33-36,47H,8,15-24,26,28H2,1-7H3,(H,45,49)(H,46,48)/t29?,33?,34?,35?,36?,40?,41-,42?,43?/m1/s1
InChIKeyMMYZLOJLFTXLMS-NATNXPBBSA-N
XLogP8.52
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.00
LogP ≤ 58.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

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
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
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-[[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
(3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-N-(pyridin-2-ylmethyl)-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide
CID 70995197
(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
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
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
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
methyl 2-[[4-[[[3-[2-[[(5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-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]ethyl]benzoyl]amino]methyl]cyclohexa-2,4-diene-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 145494966

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC1(C(=O)NCCc2cccc(C(=O)NCc3ccccn3)c2)CC[C@]2(C)C(CCC3C4(C)CCC(O)C(C)(C)C4CCC32C)C1C.
What is the InChIKey of (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?
The InChIKey is MMYZLOJLFTXLMS-NATNXPBBSA-N. The full InChI is InChI=1S/C43H63N3O3/c1-8-20-43(38(49)45-26-19-30-12-11-13-31(27-30)37(48)46-28-32-14-9-10-25-44-32)24-23-41(6)33(29(43)2)15-16-35-40(5)21-18-36(47)39(3,4)34(40)17-22-42(35,41)7/h9-14,25,27,29,33-36,47H,8,15-24,26,28H2,1-7H3,(H,45,49)(H,46,48)/t29?,33?,34?,35?,36?,40?,41-,42?,43?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 670.00 g/mol, XLogP of 8.52, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70956142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).