ethyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-10-[(3-fluorophenyl)methoxyimino]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate

C39H54FNO4 — CID 176513906

IUPACethyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-10-[(3-fluorophenyl)methoxyimino]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
SMILESCCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC/C(=N\OCc6cccc(F)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C39H54FNO4/c1-9-44-33(43)36(5)18-17-35(4)19-20-38(7)27(28(35)23-36)22-29(42)32-37(6)15-14-31(34(2,3)30(37)13-16-39(32,38)8)41-45-24-25-11-10-12-26(40)21-25/h10-12,21-22,28,30,32H,9,13-20,23-24H2,1-8H3/b41-31+/t28-,30-,32+,35+,36-,37-,38+,39+/m0/s1
InChIKeySMRANICPAQJYPJ-JHIZLIKFSA-N
MW619.86 g/mol
LogP9.24
Rot. Bonds5

About ethyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-10-[(3-fluorophenyl)methoxyimino]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate

ethyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-10-[(3-fluorophenyl)methoxyimino]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate (PubChem CID 176513906) has the molecular formula C39H54FNO4 and a molecular weight of 619.86 g/mol. Its IUPAC name is ethyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-10-[(3-fluorophenyl)methoxyimino]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-10-[(3-fluorophenyl)methoxyimino]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
PubChem CID176513906
Molecular FormulaC39H54FNO4
Molecular Weight619.86 g/mol
Exact Mass619.40
IUPAC Nameethyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-10-[(3-fluorophenyl)methoxyimino]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
SMILESCCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC/C(=N\OCc6cccc(F)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C39H54FNO4/c1-9-44-33(43)36(5)18-17-35(4)19-20-38(7)27(28(35)23-36)22-29(42)32-37(6)15-14-31(34(2,3)30(37)13-16-39(32,38)8)41-45-24-25-11-10-12-26(40)21-25/h10-12,21-22,28,30,32H,9,13-20,23-24H2,1-8H3/b41-31+/t28-,30-,32+,35+,36-,37-,38+,39+/m0/s1
InChIKeySMRANICPAQJYPJ-JHIZLIKFSA-N
XLogP9.24
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.86
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-10-[(3-fluorophenyl)methoxyimino]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate with MolForge

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Related Compounds

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CID 176514031
benzyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10E,12aS)-10-hydroxyimino-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
CID 142548302
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
benzyl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2,4a,6a,6b,9,9,10,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylate
CID 160910388
hexyl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
CID 155223739
benzyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-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 57182521
ethanol;methyl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-amino-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;methyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-10-hydroxyimino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
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benzyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-ene-8-carboxylate
CID 50939530
methyl (2R,4aR,6aR,6bR,12aS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
CID 23798188
ethyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(2-aminoacetyl)oxy-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 52946676
(6aR,6bS,8aS,11S,12aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-4a,5,6,7,8,9,10,12,12a,14a-decahydro-1H-picene-3-carboxylic acid
CID 138502187
benzyl (2S,4aS,6aR,6aS,6bR,8aR,9R,12aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-10-[(3-fluorophenyl)methoxyimino]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate?
The IUPAC name of ethyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-10-[(3-fluorophenyl)methoxyimino]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate (CID 176513906) is ethyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-10-[(3-fluorophenyl)methoxyimino]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate.
What is the SMILES notation for ethyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-10-[(3-fluorophenyl)methoxyimino]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate?
The canonical SMILES for ethyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-10-[(3-fluorophenyl)methoxyimino]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate is CCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC/C(=N\OCc6cccc(F)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of ethyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-10-[(3-fluorophenyl)methoxyimino]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate?
The InChIKey is SMRANICPAQJYPJ-JHIZLIKFSA-N. The full InChI is InChI=1S/C39H54FNO4/c1-9-44-33(43)36(5)18-17-35(4)19-20-38(7)27(28(35)23-36)22-29(42)32-37(6)15-14-31(34(2,3)30(37)13-16-39(32,38)8)41-45-24-25-11-10-12-26(40)21-25/h10-12,21-22,28,30,32H,9,13-20,23-24H2,1-8H3/b41-31+/t28-,30-,32+,35+,36-,37-,38+,39+/m0/s1.
What are the key properties of ethyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-10-[(3-fluorophenyl)methoxyimino]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate?
ethyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-10-[(3-fluorophenyl)methoxyimino]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate has a molecular weight of 619.86 g/mol, XLogP of 9.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-10-[(3-fluorophenyl)methoxyimino]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate is sourced from PubChem (CID 176513906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).