[(1R,2R,5S,6R,10R,11S,12S,15R,16R,18S,19R)-18-acetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-16-yl] acetate

C30H40O7 — CID 44566526

IUPAC[(1R,2R,5S,6R,10R,11S,12S,15R,16R,18S,19R)-18-acetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-16-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@@H]3[C@@H](O)[C@@]4(C)C5=CC[C@@H](c6ccoc6)[C@]5(C)CC[C@@H]4[C@]1(C)[C@@H]32
InChIInChI=1S/C30H40O7/c1-16(31)36-22-13-23(37-17(2)32)30(6)21-9-11-27(3)19(18-10-12-34-14-18)7-8-20(27)29(21,5)26(33)24-25(30)28(22,4)15-35-24/h8,10,12,14,19,21-26,33H,7,9,11,13,15H2,1-6H3/t19-,21-,22+,23-,24-,25-,26+,27-,28+,29-,30-/m0/s1
InChIKeyWGBLBVXSYGYVPN-DBWCOQHTSA-N
MW512.64 g/mol
LogP4.79
Rot. Bonds3

About [(1R,2R,5S,6R,10R,11S,12S,15R,16R,18S,19R)-18-acetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-16-yl] acetate

[(1R,2R,5S,6R,10R,11S,12S,15R,16R,18S,19R)-18-acetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-16-yl] acetate (PubChem CID 44566526) has the molecular formula C30H40O7 and a molecular weight of 512.64 g/mol. Its IUPAC name is [(1R,2R,5S,6R,10R,11S,12S,15R,16R,18S,19R)-18-acetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-16-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,5S,6R,10R,11S,12S,15R,16R,18S,19R)-18-acetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-16-yl] acetate
PubChem CID44566526
Molecular FormulaC30H40O7
Molecular Weight512.64 g/mol
Exact Mass512.28
IUPAC Name[(1R,2R,5S,6R,10R,11S,12S,15R,16R,18S,19R)-18-acetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-16-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@@H]3[C@@H](O)[C@@]4(C)C5=CC[C@@H](c6ccoc6)[C@]5(C)CC[C@@H]4[C@]1(C)[C@@H]32
InChIInChI=1S/C30H40O7/c1-16(31)36-22-13-23(37-17(2)32)30(6)21-9-11-27(3)19(18-10-12-34-14-18)7-8-20(27)29(21,5)26(33)24-25(30)28(22,4)15-35-24/h8,10,12,14,19,21-26,33H,7,9,11,13,15H2,1-6H3/t19-,21-,22+,23-,24-,25-,26+,27-,28+,29-,30-/m0/s1
InChIKeyWGBLBVXSYGYVPN-DBWCOQHTSA-N
XLogP4.79
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2R,5S,6R,10R,11S,12S,15R,16R,18S,19R)-18-acetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-16-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Salannin
CID 6437066
Nimbolide
CID 12313376
Marrubiin
CID 73401
28-Deoxonimbolide
CID 14467538
Teucrin A
CID 159529
Azadirone
CID 10906239
Marrubin
CID 235392
Deacetylsalannin
CID 14458886
Nimbin
CID 108058
Caesalpinin C
CID 11165955
Caesalpinin F
CID 11235450
Caesalmin B
CID 12037261

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,6R,10R,11S,12S,15R,16R,18S,19R)-18-acetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-16-yl] acetate?
The IUPAC name of [(1R,2R,5S,6R,10R,11S,12S,15R,16R,18S,19R)-18-acetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-16-yl] acetate (CID 44566526) is [(1R,2R,5S,6R,10R,11S,12S,15R,16R,18S,19R)-18-acetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-16-yl] acetate.
What is the SMILES notation for [(1R,2R,5S,6R,10R,11S,12S,15R,16R,18S,19R)-18-acetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-16-yl] acetate?
The canonical SMILES for [(1R,2R,5S,6R,10R,11S,12S,15R,16R,18S,19R)-18-acetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-16-yl] acetate is CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@@H]3[C@@H](O)[C@@]4(C)C5=CC[C@@H](c6ccoc6)[C@]5(C)CC[C@@H]4[C@]1(C)[C@@H]32.
What is the InChIKey of [(1R,2R,5S,6R,10R,11S,12S,15R,16R,18S,19R)-18-acetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-16-yl] acetate?
The InChIKey is WGBLBVXSYGYVPN-DBWCOQHTSA-N. The full InChI is InChI=1S/C30H40O7/c1-16(31)36-22-13-23(37-17(2)32)30(6)21-9-11-27(3)19(18-10-12-34-14-18)7-8-20(27)29(21,5)26(33)24-25(30)28(22,4)15-35-24/h8,10,12,14,19,21-26,33H,7,9,11,13,15H2,1-6H3/t19-,21-,22+,23-,24-,25-,26+,27-,28+,29-,30-/m0/s1.
What are the key properties of [(1R,2R,5S,6R,10R,11S,12S,15R,16R,18S,19R)-18-acetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-16-yl] acetate?
[(1R,2R,5S,6R,10R,11S,12S,15R,16R,18S,19R)-18-acetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-16-yl] acetate has a molecular weight of 512.64 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S,6R,10R,11S,12S,15R,16R,18S,19R)-18-acetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-16-yl] acetate is sourced from PubChem (CID 44566526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).