(1S,3R,5S,7R,9S,11R)-9-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione

C38H50O5 — CID 100928119

IUPAC(1S,3R,5S,7R,9S,11R)-9-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione
SMILESCC(C)=CCC/C(C)=C/C[C@@]12C[C@H]3C[C@H]4C(C)(C)[C@H](C(C)(C)O)C[C@]4(C1=O)C(=O)[C@@](C(=O)c1ccccc1)(C2=O)C3(C)C
InChIInChI=1S/C38H50O5/c1-23(2)14-13-15-24(3)18-19-36-21-26-20-27-33(4,5)28(35(8,9)43)22-37(27,30(36)40)32(42)38(31(36)41,34(26,6)7)29(39)25-16-11-10-12-17-25/h10-12,14,16-18,26-28,43H,13,15,19-22H2,1-9H3/b24-18+/t26-,27+,28-,36-,37+,38-/m1/s1
InChIKeyXKASFCBPTKHKLP-MAPBXHLZSA-N
MW586.81 g/mol
LogP7.52
Rot. Bonds8

About (1S,3R,5S,7R,9S,11R)-9-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione

(1S,3R,5S,7R,9S,11R)-9-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione (PubChem CID 100928119) has the molecular formula C38H50O5 and a molecular weight of 586.81 g/mol. Its IUPAC name is (1S,3R,5S,7R,9S,11R)-9-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione.

Molecular Properties

Compound Name(1S,3R,5S,7R,9S,11R)-9-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione
PubChem CID100928119
Molecular FormulaC38H50O5
Molecular Weight586.81 g/mol
Exact Mass586.37
IUPAC Name(1S,3R,5S,7R,9S,11R)-9-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione
SMILESCC(C)=CCC/C(C)=C/C[C@@]12C[C@H]3C[C@H]4C(C)(C)[C@H](C(C)(C)O)C[C@]4(C1=O)C(=O)[C@@](C(=O)c1ccccc1)(C2=O)C3(C)C
InChIInChI=1S/C38H50O5/c1-23(2)14-13-15-24(3)18-19-36-21-26-20-27-33(4,5)28(35(8,9)43)22-37(27,30(36)40)32(42)38(31(36)41,34(26,6)7)29(39)25-16-11-10-12-17-25/h10-12,14,16-18,26-28,43H,13,15,19-22H2,1-9H3/b24-18+/t26-,27+,28-,36-,37+,38-/m1/s1
InChIKeyXKASFCBPTKHKLP-MAPBXHLZSA-N
XLogP7.52
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.81
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3R,5S,7R,9S,11R)-9-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,7R,9S,11R)-9-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione?
The IUPAC name of (1S,3R,5S,7R,9S,11R)-9-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione (CID 100928119) is (1S,3R,5S,7R,9S,11R)-9-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione.
What is the SMILES notation for (1S,3R,5S,7R,9S,11R)-9-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione?
The canonical SMILES for (1S,3R,5S,7R,9S,11R)-9-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione is CC(C)=CCC/C(C)=C/C[C@@]12C[C@H]3C[C@H]4C(C)(C)[C@H](C(C)(C)O)C[C@]4(C1=O)C(=O)[C@@](C(=O)c1ccccc1)(C2=O)C3(C)C.
What is the InChIKey of (1S,3R,5S,7R,9S,11R)-9-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione?
The InChIKey is XKASFCBPTKHKLP-MAPBXHLZSA-N. The full InChI is InChI=1S/C38H50O5/c1-23(2)14-13-15-24(3)18-19-36-21-26-20-27-33(4,5)28(35(8,9)43)22-37(27,30(36)40)32(42)38(31(36)41,34(26,6)7)29(39)25-16-11-10-12-17-25/h10-12,14,16-18,26-28,43H,13,15,19-22H2,1-9H3/b24-18+/t26-,27+,28-,36-,37+,38-/m1/s1.
What are the key properties of (1S,3R,5S,7R,9S,11R)-9-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione?
(1S,3R,5S,7R,9S,11R)-9-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione has a molecular weight of 586.81 g/mol, XLogP of 7.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,7R,9S,11R)-9-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione is sourced from PubChem (CID 100928119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).