[(1R,2R,6R,7S,8S,10R,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-non-1-enyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 3-phenylprop-2-enoate

C39H50O9 — CID 162907867

IUPAC[(1R,2R,6R,7S,8S,10R,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-non-1-enyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 3-phenylprop-2-enoate
SMILESC=C(C)[C@@]12O[C@@]3(C=CCCCCCCC)O[C@@H]1[C@@H]1[C@H]4O[C@@]4(CO)[C@@H](O)[C@@]4(O)CC(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)C=Cc1ccccc1
InChIInChI=1S/C39H50O9/c1-6-7-8-9-10-11-15-20-37-46-33-30-32-36(23-40,45-32)34(42)35(43)22-25(4)21-28(35)39(30,48-37)26(5)31(38(33,47-37)24(2)3)44-29(41)19-18-27-16-13-12-14-17-27/h12-21,26,28,30-34,40,42-43H,2,6-11,22-23H2,1,3-5H3/t26-,28-,30+,31-,32-,33-,34+,35-,36-,37-,38+,39+/m1/s1
InChIKeyKEUMOFLVVHIGDK-KWEDZZCCSA-N
MW662.82 g/mol
LogP5.15
Rot. Bonds12

About [(1R,2R,6R,7S,8S,10R,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-non-1-enyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 3-phenylprop-2-enoate

[(1R,2R,6R,7S,8S,10R,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-non-1-enyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 3-phenylprop-2-enoate (PubChem CID 162907867) has the molecular formula C39H50O9 and a molecular weight of 662.82 g/mol. Its IUPAC name is [(1R,2R,6R,7S,8S,10R,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-non-1-enyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1R,2R,6R,7S,8S,10R,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-non-1-enyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 3-phenylprop-2-enoate
PubChem CID162907867
Molecular FormulaC39H50O9
Molecular Weight662.82 g/mol
Exact Mass662.35
IUPAC Name[(1R,2R,6R,7S,8S,10R,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-non-1-enyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 3-phenylprop-2-enoate
SMILESC=C(C)[C@@]12O[C@@]3(C=CCCCCCCC)O[C@@H]1[C@@H]1[C@H]4O[C@@]4(CO)[C@@H](O)[C@@]4(O)CC(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)C=Cc1ccccc1
InChIInChI=1S/C39H50O9/c1-6-7-8-9-10-11-15-20-37-46-33-30-32-36(23-40,45-32)34(42)35(43)22-25(4)21-28(35)39(30,48-37)26(5)31(38(33,47-37)24(2)3)44-29(41)19-18-27-16-13-12-14-17-27/h12-21,26,28,30-34,40,42-43H,2,6-11,22-23H2,1,3-5H3/t26-,28-,30+,31-,32-,33-,34+,35-,36-,37-,38+,39+/m1/s1
InChIKeyKEUMOFLVVHIGDK-KWEDZZCCSA-N
XLogP5.15
TPSA127.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.82
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2R,6R,7S,8S,10R,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-non-1-enyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 3-phenylprop-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,6R,7S,8S,10R,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-non-1-enyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 3-phenylprop-2-enoate?
The IUPAC name of [(1R,2R,6R,7S,8S,10R,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-non-1-enyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 3-phenylprop-2-enoate (CID 162907867) is [(1R,2R,6R,7S,8S,10R,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-non-1-enyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 3-phenylprop-2-enoate.
What is the SMILES notation for [(1R,2R,6R,7S,8S,10R,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-non-1-enyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 3-phenylprop-2-enoate?
The canonical SMILES for [(1R,2R,6R,7S,8S,10R,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-non-1-enyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 3-phenylprop-2-enoate is C=C(C)[C@@]12O[C@@]3(C=CCCCCCCC)O[C@@H]1[C@@H]1[C@H]4O[C@@]4(CO)[C@@H](O)[C@@]4(O)CC(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)C=Cc1ccccc1.
What is the InChIKey of [(1R,2R,6R,7S,8S,10R,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-non-1-enyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 3-phenylprop-2-enoate?
The InChIKey is KEUMOFLVVHIGDK-KWEDZZCCSA-N. The full InChI is InChI=1S/C39H50O9/c1-6-7-8-9-10-11-15-20-37-46-33-30-32-36(23-40,45-32)34(42)35(43)22-25(4)21-28(35)39(30,48-37)26(5)31(38(33,47-37)24(2)3)44-29(41)19-18-27-16-13-12-14-17-27/h12-21,26,28,30-34,40,42-43H,2,6-11,22-23H2,1,3-5H3/t26-,28-,30+,31-,32-,33-,34+,35-,36-,37-,38+,39+/m1/s1.
What are the key properties of [(1R,2R,6R,7S,8S,10R,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-non-1-enyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 3-phenylprop-2-enoate?
[(1R,2R,6R,7S,8S,10R,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-non-1-enyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 3-phenylprop-2-enoate has a molecular weight of 662.82 g/mol, XLogP of 5.15, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6R,7S,8S,10R,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-non-1-enyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 162907867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).