[(1R,2R,6S,7S,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-7-(furan-3-yl)-12-hydroxy-1,6,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate

C33H44O8 — CID 164611707

IUPAC[(1R,2R,6S,7S,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-7-(furan-3-yl)-12-hydroxy-1,6,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=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)OCC[C@@H]4[C@]1(C)[C@@H]32
InChIInChI=1S/C33H44O8/c1-8-18(2)29(36)41-25-15-24(40-19(3)34)30(4)17-38-26-27(30)32(25,6)22-12-14-39-33(7)21(20-11-13-37-16-20)9-10-23(33)31(22,5)28(26)35/h8,10-11,13,16,21-22,24-28,35H,9,12,14-15,17H2,1-7H3/b18-8+/t21-,22-,24+,25-,26+,27-,28+,30+,31+,32-,33-/m0/s1
InChIKeySNWWEFGZVNLNOI-VYELTEEBSA-N
MW568.71 g/mol
LogP5.11
Rot. Bonds4

About [(1R,2R,6S,7S,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-7-(furan-3-yl)-12-hydroxy-1,6,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate

[(1R,2R,6S,7S,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-7-(furan-3-yl)-12-hydroxy-1,6,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate (PubChem CID 164611707) has the molecular formula C33H44O8 and a molecular weight of 568.71 g/mol. Its IUPAC name is [(1R,2R,6S,7S,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-7-(furan-3-yl)-12-hydroxy-1,6,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2R,6S,7S,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-7-(furan-3-yl)-12-hydroxy-1,6,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate
PubChem CID164611707
Molecular FormulaC33H44O8
Molecular Weight568.71 g/mol
Exact Mass568.30
IUPAC Name[(1R,2R,6S,7S,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-7-(furan-3-yl)-12-hydroxy-1,6,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=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)OCC[C@@H]4[C@]1(C)[C@@H]32
InChIInChI=1S/C33H44O8/c1-8-18(2)29(36)41-25-15-24(40-19(3)34)30(4)17-38-26-27(30)32(25,6)22-12-14-39-33(7)21(20-11-13-37-16-20)9-10-23(33)31(22,5)28(26)35/h8,10-11,13,16,21-22,24-28,35H,9,12,14-15,17H2,1-7H3/b18-8+/t21-,22-,24+,25-,26+,27-,28+,30+,31+,32-,33-/m0/s1
InChIKeySNWWEFGZVNLNOI-VYELTEEBSA-N
XLogP5.11
TPSA104.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.71
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2R,6S,7S,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-7-(furan-3-yl)-12-hydroxy-1,6,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6S,7S,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-7-(furan-3-yl)-12-hydroxy-1,6,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1R,2R,6S,7S,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-7-(furan-3-yl)-12-hydroxy-1,6,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate (CID 164611707) is [(1R,2R,6S,7S,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-7-(furan-3-yl)-12-hydroxy-1,6,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,2R,6S,7S,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-7-(furan-3-yl)-12-hydroxy-1,6,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,2R,6S,7S,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-7-(furan-3-yl)-12-hydroxy-1,6,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=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)OCC[C@@H]4[C@]1(C)[C@@H]32.
What is the InChIKey of [(1R,2R,6S,7S,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-7-(furan-3-yl)-12-hydroxy-1,6,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate?
The InChIKey is SNWWEFGZVNLNOI-VYELTEEBSA-N. The full InChI is InChI=1S/C33H44O8/c1-8-18(2)29(36)41-25-15-24(40-19(3)34)30(4)17-38-26-27(30)32(25,6)22-12-14-39-33(7)21(20-11-13-37-16-20)9-10-23(33)31(22,5)28(26)35/h8,10-11,13,16,21-22,24-28,35H,9,12,14-15,17H2,1-7H3/b18-8+/t21-,22-,24+,25-,26+,27-,28+,30+,31+,32-,33-/m0/s1.
What are the key properties of [(1R,2R,6S,7S,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-7-(furan-3-yl)-12-hydroxy-1,6,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate?
[(1R,2R,6S,7S,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-7-(furan-3-yl)-12-hydroxy-1,6,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate has a molecular weight of 568.71 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6S,7S,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-7-(furan-3-yl)-12-hydroxy-1,6,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 164611707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).