[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4-methyl-17-(3-methylbutanoyloxy)-16-[(2R)-2-methyloxiran-2-yl]-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-18-yl]methyl 3-methylbutanoate

C40H56O13 — CID 6918765

IUPAC[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4-methyl-17-(3-methylbutanoyloxy)-16-[(2R)-2-methyloxiran-2-yl]-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-18-yl]methyl 3-methylbutanoate
SMILESCCCCC/C=C/C=C/[C@]12O[C@@H]3[C@@H]4[C@@H]5O[C@]5(CO)[C@@H](O)[C@]5(O)C(=O)C(C)=C[C@H]5[C@@]4(O1)[C@H](COC(=O)CC(C)C)[C@H](OC(=O)CC(C)C)[C@]3([C@@]1(C)CO1)O2
InChIInChI=1S/C40H56O13/c1-8-9-10-11-12-13-14-15-37-51-33-29-32-36(20-41,50-32)34(45)38(46)26(18-24(6)30(38)44)39(29,52-37)25(19-47-27(42)16-22(2)3)31(49-28(43)17-23(4)5)40(33,53-37)35(7)21-48-35/h12-15,18,22-23,25-26,29,31-34,41,45-46H,8-11,16-17,19-21H2,1-7H3/b13-12+,15-14+/t25-,26-,29+,31+,32+,33-,34-,35-,36+,37+,38-,39+,40+/m1/s1
InChIKeyXVYNJBXBKDCQQP-ORHLIPBWSA-N
MW744.87 g/mol
LogP3.22
Rot. Bonds15

About [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4-methyl-17-(3-methylbutanoyloxy)-16-[(2R)-2-methyloxiran-2-yl]-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-18-yl]methyl 3-methylbutanoate

[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4-methyl-17-(3-methylbutanoyloxy)-16-[(2R)-2-methyloxiran-2-yl]-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-18-yl]methyl 3-methylbutanoate (PubChem CID 6918765) has the molecular formula C40H56O13 and a molecular weight of 744.87 g/mol. Its IUPAC name is [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4-methyl-17-(3-methylbutanoyloxy)-16-[(2R)-2-methyloxiran-2-yl]-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-18-yl]methyl 3-methylbutanoate.

Molecular Properties

Compound Name[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4-methyl-17-(3-methylbutanoyloxy)-16-[(2R)-2-methyloxiran-2-yl]-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-18-yl]methyl 3-methylbutanoate
PubChem CID6918765
Molecular FormulaC40H56O13
Molecular Weight744.87 g/mol
Exact Mass744.37
IUPAC Name[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4-methyl-17-(3-methylbutanoyloxy)-16-[(2R)-2-methyloxiran-2-yl]-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-18-yl]methyl 3-methylbutanoate
SMILESCCCCC/C=C/C=C/[C@]12O[C@@H]3[C@@H]4[C@@H]5O[C@]5(CO)[C@@H](O)[C@]5(O)C(=O)C(C)=C[C@H]5[C@@]4(O1)[C@H](COC(=O)CC(C)C)[C@H](OC(=O)CC(C)C)[C@]3([C@@]1(C)CO1)O2
InChIInChI=1S/C40H56O13/c1-8-9-10-11-12-13-14-15-37-51-33-29-32-36(20-41,50-32)34(45)38(46)26(18-24(6)30(38)44)39(29,52-37)25(19-47-27(42)16-22(2)3)31(49-28(43)17-23(4)5)40(33,53-37)35(7)21-48-35/h12-15,18,22-23,25-26,29,31-34,41,45-46H,8-11,16-17,19-21H2,1-7H3/b13-12+,15-14+/t25-,26-,29+,31+,32+,33-,34-,35-,36+,37+,38-,39+,40+/m1/s1
InChIKeyXVYNJBXBKDCQQP-ORHLIPBWSA-N
XLogP3.22
TPSA183.11 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.87
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4-methyl-17-(3-methylbutanoyloxy)-16-[(2R)-2-methyloxiran-2-yl]-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-18-yl]methyl 3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4-methyl-17-(3-methylbutanoyloxy)-16-[(2R)-2-methyloxiran-2-yl]-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-18-yl]methyl 3-methylbutanoate?
The IUPAC name of [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4-methyl-17-(3-methylbutanoyloxy)-16-[(2R)-2-methyloxiran-2-yl]-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-18-yl]methyl 3-methylbutanoate (CID 6918765) is [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4-methyl-17-(3-methylbutanoyloxy)-16-[(2R)-2-methyloxiran-2-yl]-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-18-yl]methyl 3-methylbutanoate.
What is the SMILES notation for [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4-methyl-17-(3-methylbutanoyloxy)-16-[(2R)-2-methyloxiran-2-yl]-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-18-yl]methyl 3-methylbutanoate?
The canonical SMILES for [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4-methyl-17-(3-methylbutanoyloxy)-16-[(2R)-2-methyloxiran-2-yl]-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-18-yl]methyl 3-methylbutanoate is CCCCC/C=C/C=C/[C@]12O[C@@H]3[C@@H]4[C@@H]5O[C@]5(CO)[C@@H](O)[C@]5(O)C(=O)C(C)=C[C@H]5[C@@]4(O1)[C@H](COC(=O)CC(C)C)[C@H](OC(=O)CC(C)C)[C@]3([C@@]1(C)CO1)O2.
What is the InChIKey of [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4-methyl-17-(3-methylbutanoyloxy)-16-[(2R)-2-methyloxiran-2-yl]-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-18-yl]methyl 3-methylbutanoate?
The InChIKey is XVYNJBXBKDCQQP-ORHLIPBWSA-N. The full InChI is InChI=1S/C40H56O13/c1-8-9-10-11-12-13-14-15-37-51-33-29-32-36(20-41,50-32)34(45)38(46)26(18-24(6)30(38)44)39(29,52-37)25(19-47-27(42)16-22(2)3)31(49-28(43)17-23(4)5)40(33,53-37)35(7)21-48-35/h12-15,18,22-23,25-26,29,31-34,41,45-46H,8-11,16-17,19-21H2,1-7H3/b13-12+,15-14+/t25-,26-,29+,31+,32+,33-,34-,35-,36+,37+,38-,39+,40+/m1/s1.
What are the key properties of [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4-methyl-17-(3-methylbutanoyloxy)-16-[(2R)-2-methyloxiran-2-yl]-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-18-yl]methyl 3-methylbutanoate?
[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4-methyl-17-(3-methylbutanoyloxy)-16-[(2R)-2-methyloxiran-2-yl]-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-18-yl]methyl 3-methylbutanoate has a molecular weight of 744.87 g/mol, XLogP of 3.22, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4-methyl-17-(3-methylbutanoyloxy)-16-[(2R)-2-methyloxiran-2-yl]-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-18-yl]methyl 3-methylbutanoate is sourced from PubChem (CID 6918765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).