1-[(1R,11S,13R)-1-ethyl-8,13-dihydroxy-13-propyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl]-2-(2-methyl-3-pyridinyl)ethanone;(1R,11S,13R)-1-ethyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one

C56H72N2O6 — CID 158386906

IUPAC1-[(1R,11S,13R)-1-ethyl-8,13-dihydroxy-13-propyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl]-2-(2-methyl-3-pyridinyl)ethanone;(1R,11S,13R)-1-ethyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one
SMILESCCC[C@@]1(O)CC[C@@]2(CC)c3ccc(C(=O)Cc4cccnc4C)cc3C(=O)CC[C@H]2C1.CCC[C@@]1(O)CC[C@@]2(CC)c3ccc(C(=O)Cc4cccnc4C)cc3C(O)CC[C@H]2C1
InChIInChI=1S/C28H37NO3.C28H35NO3/c2*1-4-12-27(32)13-14-28(5-2)22(18-27)9-11-25(30)23-16-21(8-10-24(23)28)26(31)17-20-7-6-15-29-19(20)3/h6-8,10,15-16,22,25,30,32H,4-5,9,11-14,17-18H2,1-3H3;6-8,10,15-16,22,32H,4-5,9,11-14,17-18H2,1-3H3/t22-,25?,27+,28+;22-,27+,28+/m00/s1
InChIKeyGWMBMXDVKFYJGU-PGNUGUIDSA-N
MW869.20 g/mol
LogP11.39
Rot. Bonds12

About 1-[(1R,11S,13R)-1-ethyl-8,13-dihydroxy-13-propyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl]-2-(2-methyl-3-pyridinyl)ethanone;(1R,11S,13R)-1-ethyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one

1-[(1R,11S,13R)-1-ethyl-8,13-dihydroxy-13-propyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl]-2-(2-methyl-3-pyridinyl)ethanone;(1R,11S,13R)-1-ethyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one (PubChem CID 158386906) has the molecular formula C56H72N2O6 and a molecular weight of 869.20 g/mol. Its IUPAC name is 1-[(1R,11S,13R)-1-ethyl-8,13-dihydroxy-13-propyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl]-2-(2-methyl-3-pyridinyl)ethanone;(1R,11S,13R)-1-ethyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one.

Molecular Properties

Compound Name1-[(1R,11S,13R)-1-ethyl-8,13-dihydroxy-13-propyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl]-2-(2-methyl-3-pyridinyl)ethanone;(1R,11S,13R)-1-ethyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one
PubChem CID158386906
Molecular FormulaC56H72N2O6
Molecular Weight869.20 g/mol
Exact Mass868.54
IUPAC Name1-[(1R,11S,13R)-1-ethyl-8,13-dihydroxy-13-propyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl]-2-(2-methyl-3-pyridinyl)ethanone;(1R,11S,13R)-1-ethyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one
SMILESCCC[C@@]1(O)CC[C@@]2(CC)c3ccc(C(=O)Cc4cccnc4C)cc3C(=O)CC[C@H]2C1.CCC[C@@]1(O)CC[C@@]2(CC)c3ccc(C(=O)Cc4cccnc4C)cc3C(O)CC[C@H]2C1
InChIInChI=1S/C28H37NO3.C28H35NO3/c2*1-4-12-27(32)13-14-28(5-2)22(18-27)9-11-25(30)23-16-21(8-10-24(23)28)26(31)17-20-7-6-15-29-19(20)3/h6-8,10,15-16,22,25,30,32H,4-5,9,11-14,17-18H2,1-3H3;6-8,10,15-16,22,32H,4-5,9,11-14,17-18H2,1-3H3/t22-,25?,27+,28+;22-,27+,28+/m00/s1
InChIKeyGWMBMXDVKFYJGU-PGNUGUIDSA-N
XLogP11.39
TPSA137.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.20
LogP ≤ 511.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[(1R,11S,13R)-1-ethyl-8,13-dihydroxy-13-propyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl]-2-(2-methyl-3-pyridinyl)ethanone;(1R,11S,13R)-1-ethyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,11S,13R)-1-ethyl-8,13-dihydroxy-13-propyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl]-2-(2-methyl-3-pyridinyl)ethanone;(1R,11S,13R)-1-ethyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one?
The IUPAC name of 1-[(1R,11S,13R)-1-ethyl-8,13-dihydroxy-13-propyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl]-2-(2-methyl-3-pyridinyl)ethanone;(1R,11S,13R)-1-ethyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one (CID 158386906) is 1-[(1R,11S,13R)-1-ethyl-8,13-dihydroxy-13-propyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl]-2-(2-methyl-3-pyridinyl)ethanone;(1R,11S,13R)-1-ethyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one.
What is the SMILES notation for 1-[(1R,11S,13R)-1-ethyl-8,13-dihydroxy-13-propyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl]-2-(2-methyl-3-pyridinyl)ethanone;(1R,11S,13R)-1-ethyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one?
The canonical SMILES for 1-[(1R,11S,13R)-1-ethyl-8,13-dihydroxy-13-propyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl]-2-(2-methyl-3-pyridinyl)ethanone;(1R,11S,13R)-1-ethyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one is CCC[C@@]1(O)CC[C@@]2(CC)c3ccc(C(=O)Cc4cccnc4C)cc3C(=O)CC[C@H]2C1.CCC[C@@]1(O)CC[C@@]2(CC)c3ccc(C(=O)Cc4cccnc4C)cc3C(O)CC[C@H]2C1.
What is the InChIKey of 1-[(1R,11S,13R)-1-ethyl-8,13-dihydroxy-13-propyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl]-2-(2-methyl-3-pyridinyl)ethanone;(1R,11S,13R)-1-ethyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one?
The InChIKey is GWMBMXDVKFYJGU-PGNUGUIDSA-N. The full InChI is InChI=1S/C28H37NO3.C28H35NO3/c2*1-4-12-27(32)13-14-28(5-2)22(18-27)9-11-25(30)23-16-21(8-10-24(23)28)26(31)17-20-7-6-15-29-19(20)3/h6-8,10,15-16,22,25,30,32H,4-5,9,11-14,17-18H2,1-3H3;6-8,10,15-16,22,32H,4-5,9,11-14,17-18H2,1-3H3/t22-,25?,27+,28+;22-,27+,28+/m00/s1.
What are the key properties of 1-[(1R,11S,13R)-1-ethyl-8,13-dihydroxy-13-propyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl]-2-(2-methyl-3-pyridinyl)ethanone;(1R,11S,13R)-1-ethyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one?
1-[(1R,11S,13R)-1-ethyl-8,13-dihydroxy-13-propyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl]-2-(2-methyl-3-pyridinyl)ethanone;(1R,11S,13R)-1-ethyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one has a molecular weight of 869.20 g/mol, XLogP of 11.39, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,11S,13R)-1-ethyl-8,13-dihydroxy-13-propyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl]-2-(2-methyl-3-pyridinyl)ethanone;(1R,11S,13R)-1-ethyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one is sourced from PubChem (CID 158386906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).