(4aS,6aR,6aS,6bR,12aS,14bS)-N-cyclopropyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-(trifluoromethyl)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide

C34H50F3NO3 — CID 87282643

IUPAC(4aS,6aR,6aS,6bR,12aS,14bS)-N-cyclopropyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-(trifluoromethyl)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
SMILESCC1(C(=O)N(OC2CC2)C(F)(F)F)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CCCC(C)(C)C5CC[C@]43C)[C@H]2C1
InChIInChI=1S/C34H50F3NO3/c1-28(2)12-8-13-31(5)25(28)11-14-33(7)26(31)24(39)19-22-23-20-30(4,16-15-29(23,3)17-18-32(22,33)6)27(40)38(34(35,36)37)41-21-9-10-21/h19,21,23,25-26H,8-18,20H2,1-7H3/t23-,25?,26-,29-,30?,31+,32-,33-/m1/s1
InChIKeyCQVGWUUMDBBBJI-BPDFRGAXSA-N
MW577.77 g/mol
LogP8.80
Rot. Bonds3

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

(4aS,6aR,6aS,6bR,12aS,14bS)-N-cyclopropyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-(trifluoromethyl)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide (PubChem CID 87282643) has the molecular formula C34H50F3NO3 and a molecular weight of 577.77 g/mol. Its IUPAC name is (4aS,6aR,6aS,6bR,12aS,14bS)-N-cyclopropyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-(trifluoromethyl)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide.

Molecular Properties

Compound Name(4aS,6aR,6aS,6bR,12aS,14bS)-N-cyclopropyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-(trifluoromethyl)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
PubChem CID87282643
Molecular FormulaC34H50F3NO3
Molecular Weight577.77 g/mol
Exact Mass577.37
IUPAC Name(4aS,6aR,6aS,6bR,12aS,14bS)-N-cyclopropyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-(trifluoromethyl)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
SMILESCC1(C(=O)N(OC2CC2)C(F)(F)F)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CCCC(C)(C)C5CC[C@]43C)[C@H]2C1
InChIInChI=1S/C34H50F3NO3/c1-28(2)12-8-13-31(5)25(28)11-14-33(7)26(31)24(39)19-22-23-20-30(4,16-15-29(23,3)17-18-32(22,33)6)27(40)38(34(35,36)37)41-21-9-10-21/h19,21,23,25-26H,8-18,20H2,1-7H3/t23-,25?,26-,29-,30?,31+,32-,33-/m1/s1
InChIKeyCQVGWUUMDBBBJI-BPDFRGAXSA-N
XLogP8.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.77
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4aS,6aR,6aS,6bR,12aS,14bS)-N-cyclopropyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-(trifluoromethyl)-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

2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 77186269
(2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-acetamido-N-methoxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-(trifluoromethyl)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 87104949
(2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-N-cyclopropyloxy-10-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 87104551
(2S)-2-[[(4aS,6aS,6bR,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]-(5-methoxy-5-oxopentanoyl)oxyamino]-3-hydroxypropanoic acid
CID 88832273
(2S,4aS,6aR,6aS,6bR,10R,12aS,14bR)-10-amino-N-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 87104409
N,10-dihydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 75967996
N-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-10-(trifluoromethylsulfonylamino)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 75969420
(2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-amino-N-ethoxy-N-ethyl-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 87104858
ethyl (2S,4aS,6aS,6bR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 71091041
[(3R,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-[hydroxy(methyl)carbamoyl]-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 87104781
(2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-acetamido-N-ethoxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 87104342
[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[ethoxy(ethyl)carbamoyl]-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 87104712

Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6aS,6bR,12aS,14bS)-N-cyclopropyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-(trifluoromethyl)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?
The IUPAC name of (4aS,6aR,6aS,6bR,12aS,14bS)-N-cyclopropyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-(trifluoromethyl)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide (CID 87282643) is (4aS,6aR,6aS,6bR,12aS,14bS)-N-cyclopropyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-(trifluoromethyl)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide.
What is the SMILES notation for (4aS,6aR,6aS,6bR,12aS,14bS)-N-cyclopropyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-(trifluoromethyl)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?
The canonical SMILES for (4aS,6aR,6aS,6bR,12aS,14bS)-N-cyclopropyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-(trifluoromethyl)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide is CC1(C(=O)N(OC2CC2)C(F)(F)F)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CCCC(C)(C)C5CC[C@]43C)[C@H]2C1.
What is the InChIKey of (4aS,6aR,6aS,6bR,12aS,14bS)-N-cyclopropyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-(trifluoromethyl)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?
The InChIKey is CQVGWUUMDBBBJI-BPDFRGAXSA-N. The full InChI is InChI=1S/C34H50F3NO3/c1-28(2)12-8-13-31(5)25(28)11-14-33(7)26(31)24(39)19-22-23-20-30(4,16-15-29(23,3)17-18-32(22,33)6)27(40)38(34(35,36)37)41-21-9-10-21/h19,21,23,25-26H,8-18,20H2,1-7H3/t23-,25?,26-,29-,30?,31+,32-,33-/m1/s1.
What are the key properties of (4aS,6aR,6aS,6bR,12aS,14bS)-N-cyclopropyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-(trifluoromethyl)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?
(4aS,6aR,6aS,6bR,12aS,14bS)-N-cyclopropyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-(trifluoromethyl)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide has a molecular weight of 577.77 g/mol, XLogP of 8.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,6aS,6bR,12aS,14bS)-N-cyclopropyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-(trifluoromethyl)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide is sourced from PubChem (CID 87282643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).