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

C40H55F3N2O4 — CID 54757285

IUPAC(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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)NCCNC(=O)c6ccc(C(F)(F)F)cc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C40H55F3N2O4/c1-34(2)29-12-15-39(7)31(37(29,5)14-13-30(34)47)28(46)22-26-27-23-36(4,17-16-35(27,3)18-19-38(26,39)6)33(49)45-21-20-44-32(48)24-8-10-25(11-9-24)40(41,42)43/h8-11,22,27,29-31,47H,12-21,23H2,1-7H3,(H,44,48)(H,45,49)/t27-,29-,30-,31+,35+,36-,37-,38+,39+/m0/s1
InChIKeyVTAVWMNUCNOPNX-LPVMKEIWSA-N
MW684.88 g/mol
LogP7.89
Rot. Bonds5

About (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide (PubChem CID 54757285) has the molecular formula C40H55F3N2O4 and a molecular weight of 684.88 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-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
PubChem CID54757285
Molecular FormulaC40H55F3N2O4
Molecular Weight684.88 g/mol
Exact Mass684.41
IUPAC Name(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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)NCCNC(=O)c6ccc(C(F)(F)F)cc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C40H55F3N2O4/c1-34(2)29-12-15-39(7)31(37(29,5)14-13-30(34)47)28(46)22-26-27-23-36(4,17-16-35(27,3)18-19-38(26,39)6)33(49)45-21-20-44-32(48)24-8-10-25(11-9-24)40(41,42)43/h8-11,22,27,29-31,47H,12-21,23H2,1-7H3,(H,44,48)(H,45,49)/t27-,29-,30-,31+,35+,36-,37-,38+,39+/m0/s1
InChIKeyVTAVWMNUCNOPNX-LPVMKEIWSA-N
XLogP7.89
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.88
LogP ≤ 57.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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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-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide (CID 54757285) is (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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)NCCNC(=O)c6ccc(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-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?
The InChIKey is VTAVWMNUCNOPNX-LPVMKEIWSA-N. The full InChI is InChI=1S/C40H55F3N2O4/c1-34(2)29-12-15-39(7)31(37(29,5)14-13-30(34)47)28(46)22-26-27-23-36(4,17-16-35(27,3)18-19-38(26,39)6)33(49)45-21-20-44-32(48)24-8-10-25(11-9-24)40(41,42)43/h8-11,22,27,29-31,47H,12-21,23H2,1-7H3,(H,44,48)(H,45,49)/t27-,29-,30-,31+,35+,36-,37-,38+,39+/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-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide has a molecular weight of 684.88 g/mol, XLogP of 7.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 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-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide is sourced from PubChem (CID 54757285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).