[(1R,6S,7S,8R,10S,12R,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3Z)-tetradeca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate

C37H52O10 — CID 177469601

About [(1R,6S,7S,8R,10S,12R,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3Z)-tetradeca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate

[(1R,6S,7S,8R,10S,12R,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3Z)-tetradeca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate (PubChem CID 177469601) has the molecular formula C37H52O10 and a molecular weight of 656.81 g/mol. Its IUPAC name is [(1R,6S,7S,8R,10S,12R,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3Z)-tetradeca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate.

Molecular Properties

• Compound Name: [(1R,6S,7S,8R,10S,12R,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3Z)-tetradeca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate
• PubChem CID: 177469601
• Molecular Formula: C37H52O10
• Molecular Weight: 656.81 g/mol
• Exact Mass: 656.36
• IUPAC Name: [(1R,6S,7S,8R,10S,12R,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3Z)-tetradeca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate
• SMILES: C=C(C)[C@@]12OC3(/C=C/C=C\CCCCCCCCCC)O[C@@H]1C1C4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=CC4[C@@]1(O3)[C@H](C)[C@H]2OC(C)=O
• InChI: InChI=1S/C37H52O10/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-34-45-31-27-30-33(21-38,44-30)32(41)35(42)26(20-23(4)28(35)40)37(27,47-34)24(5)29(43-25(6)39)36(31,46-34)22(2)3/h16-20,24,26-27,29-32,38,41-42H,2,7-15,21H2,1,3-6H3/b17-16-,19-18+/t24-,26?,27?,29-,30?,31-,32-,33+,34?,35-,36+,37+/m1/s1
• InChIKey: IRCRDEQDVIBZMS-NLNFEWADSA-N
• XLogP: 4.36
• TPSA: 144.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.81
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,6S,7S,8R,10S,12R,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3Z)-tetradeca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate?

The IUPAC name of [(1R,6S,7S,8R,10S,12R,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3Z)-tetradeca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate (CID 177469601) is [(1R,6S,7S,8R,10S,12R,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3Z)-tetradeca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate.

What is the SMILES notation for [(1R,6S,7S,8R,10S,12R,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3Z)-tetradeca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate?

The canonical SMILES for [(1R,6S,7S,8R,10S,12R,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3Z)-tetradeca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate is C=C(C)[C@@]12OC3(/C=C/C=C\CCCCCCCCCC)O[C@@H]1C1C4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=CC4[C@@]1(O3)[C@H](C)[C@H]2OC(C)=O.

What is the InChIKey of [(1R,6S,7S,8R,10S,12R,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3Z)-tetradeca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate?

The InChIKey is IRCRDEQDVIBZMS-NLNFEWADSA-N. The full InChI is InChI=1S/C37H52O10/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-34-45-31-27-30-33(21-38,44-30)32(41)35(42)26(20-23(4)28(35)40)37(27,47-34)24(5)29(43-25(6)39)36(31,46-34)22(2)3/h16-20,24,26-27,29-32,38,41-42H,2,7-15,21H2,1,3-6H3/b17-16-,19-18+/t24-,26?,27?,29-,30?,31-,32-,33+,34?,35-,36+,37+/m1/s1.

What are the key properties of [(1R,6S,7S,8R,10S,12R,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3Z)-tetradeca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate?

[(1R,6S,7S,8R,10S,12R,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3Z)-tetradeca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate has a molecular weight of 656.81 g/mol, XLogP of 4.36, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,6S,7S,8R,10S,12R,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3Z)-tetradeca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate is sourced from PubChem (CID 177469601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).