(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide

C38H52F3NO3 — CID 54757284

IUPAC(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NCc6ccc(C(F)(F)F)cc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C38H52F3NO3/c1-32(2)28-12-15-37(7)30(35(28,5)14-13-29(32)44)27(43)20-25-26-21-34(4,17-16-33(26,3)18-19-36(25,37)6)31(45)42-22-23-8-10-24(11-9-23)38(39,40)41/h8-11,20,26,28-30,44H,12-19,21-22H2,1-7H3,(H,42,45)/t26-,28-,29-,30+,33+,34-,35-,36+,37+/m0/s1
InChIKeyJEPIANMUSGHKIT-CJBAOGIUSA-N
MW627.83 g/mol
LogP8.66
Rot. Bonds3

About (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide

(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide (PubChem CID 54757284) has the molecular formula C38H52F3NO3 and a molecular weight of 627.83 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide.

Molecular Properties

Compound Name(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
PubChem CID54757284
Molecular FormulaC38H52F3NO3
Molecular Weight627.83 g/mol
Exact Mass627.39
IUPAC Name(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NCc6ccc(C(F)(F)F)cc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C38H52F3NO3/c1-32(2)28-12-15-37(7)30(35(28,5)14-13-29(32)44)27(43)20-25-26-21-34(4,17-16-33(26,3)18-19-36(25,37)6)31(45)42-22-23-8-10-24(11-9-23)38(39,40)41/h8-11,20,26,28-30,44H,12-19,21-22H2,1-7H3,(H,42,45)/t26-,28-,29-,30+,33+,34-,35-,36+,37+/m0/s1
InChIKeyJEPIANMUSGHKIT-CJBAOGIUSA-N
XLogP8.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.83
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide with MolForge

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Related Compounds

4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]-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]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 137648331
3-(4-fluorophenyl)-2-(5-((4aR,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl)pentanamido)propanoic acid
CID 44563380
[(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-8a-(benzylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate
CID 127031718
[(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-8a-(benzylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate
CID 127032003
4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]acetyl]-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 137659852
(3alpha,5beta,7alpha,8xi,12alpha)-N-benzyl-3,7,12-trihydroxycholan-24-amide
CID 71692073
(R)-2-((2S,4aR,6S,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-hydroxy-2,4a,6,6a,6b,9,9,12a,14b-nonamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxamido)-3-phenylpropanoic acid
CID 11319723
(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-N-benzyl-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxamide
CID 44563343
(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide
CID 70685179
[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-(benzylcarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
CID 71602134
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[[4-[[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]methyl]phenyl]methyl]pentanamide
CID 71624485
(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-N-benzyl-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxamide
CID 145949664

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?
The IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide (CID 54757284) is (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide.
What is the SMILES notation for (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?
The canonical SMILES for (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide is CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NCc6ccc(C(F)(F)F)cc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?
The InChIKey is JEPIANMUSGHKIT-CJBAOGIUSA-N. The full InChI is InChI=1S/C38H52F3NO3/c1-32(2)28-12-15-37(7)30(35(28,5)14-13-29(32)44)27(43)20-25-26-21-34(4,17-16-33(26,3)18-19-36(25,37)6)31(45)42-22-23-8-10-24(11-9-23)38(39,40)41/h8-11,20,26,28-30,44H,12-19,21-22H2,1-7H3,(H,42,45)/t26-,28-,29-,30+,33+,34-,35-,36+,37+/m0/s1.
What are the key properties of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide has a molecular weight of 627.83 g/mol, XLogP of 8.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide is sourced from PubChem (CID 54757284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).