[(1R,2R,4S,5S,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-5-yl] (2E,4E,6E)-deca-2,4,6-trienoate

C37H46O9 — CID 56958438

IUPAC[(1R,2R,4S,5S,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-5-yl] (2E,4E,6E)-deca-2,4,6-trienoate
SMILESC=C(C)[C@]12C[C@@H](C)[C@@]34OC(c5ccccc5)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@@]1(O)[C@H]4C[C@H](C)[C@@H]1OC(=O)/C=C/C=C/C=C/CCC)O2
InChIInChI=1S/C37H46O9/c1-6-7-8-9-10-11-15-18-27(39)42-29-23(4)19-26-35(29,41)32(40)34(21-38)31(43-34)28-30-33(22(2)3)20-24(5)36(26,28)46-37(44-30,45-33)25-16-13-12-14-17-25/h8-18,23-24,26,28-32,38,40-41H,2,6-7,19-21H2,1,3-5H3/b9-8+,11-10+,18-15+/t23-,24+,26+,28+,29-,30+,31-,32+,33+,34-,35+,36-,37?/m0/s1
InChIKeySXIOADNBVKYZMK-XHGKHGLGSA-N
MW634.77 g/mol
LogP4.22
Rot. Bonds9

About [(1R,2R,4S,5S,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-5-yl] (2E,4E,6E)-deca-2,4,6-trienoate

[(1R,2R,4S,5S,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-5-yl] (2E,4E,6E)-deca-2,4,6-trienoate (PubChem CID 56958438) has the molecular formula C37H46O9 and a molecular weight of 634.77 g/mol. Its IUPAC name is [(1R,2R,4S,5S,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-5-yl] (2E,4E,6E)-deca-2,4,6-trienoate.

Molecular Properties

Compound Name[(1R,2R,4S,5S,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-5-yl] (2E,4E,6E)-deca-2,4,6-trienoate
PubChem CID56958438
Molecular FormulaC37H46O9
Molecular Weight634.77 g/mol
Exact Mass634.31
IUPAC Name[(1R,2R,4S,5S,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-5-yl] (2E,4E,6E)-deca-2,4,6-trienoate
SMILESC=C(C)[C@]12C[C@@H](C)[C@@]34OC(c5ccccc5)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@@]1(O)[C@H]4C[C@H](C)[C@@H]1OC(=O)/C=C/C=C/C=C/CCC)O2
InChIInChI=1S/C37H46O9/c1-6-7-8-9-10-11-15-18-27(39)42-29-23(4)19-26-35(29,41)32(40)34(21-38)31(43-34)28-30-33(22(2)3)20-24(5)36(26,28)46-37(44-30,45-33)25-16-13-12-14-17-25/h8-18,23-24,26,28-32,38,40-41H,2,6-7,19-21H2,1,3-5H3/b9-8+,11-10+,18-15+/t23-,24+,26+,28+,29-,30+,31-,32+,33+,34-,35+,36-,37?/m0/s1
InChIKeySXIOADNBVKYZMK-XHGKHGLGSA-N
XLogP4.22
TPSA127.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.77
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,2R,4S,5S,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-5-yl] (2E,4E,6E)-deca-2,4,6-trienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,5S,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-5-yl] (2E,4E,6E)-deca-2,4,6-trienoate?
The IUPAC name of [(1R,2R,4S,5S,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-5-yl] (2E,4E,6E)-deca-2,4,6-trienoate (CID 56958438) is [(1R,2R,4S,5S,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-5-yl] (2E,4E,6E)-deca-2,4,6-trienoate.
What is the SMILES notation for [(1R,2R,4S,5S,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-5-yl] (2E,4E,6E)-deca-2,4,6-trienoate?
The canonical SMILES for [(1R,2R,4S,5S,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-5-yl] (2E,4E,6E)-deca-2,4,6-trienoate is C=C(C)[C@]12C[C@@H](C)[C@@]34OC(c5ccccc5)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@@]1(O)[C@H]4C[C@H](C)[C@@H]1OC(=O)/C=C/C=C/C=C/CCC)O2.
What is the InChIKey of [(1R,2R,4S,5S,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-5-yl] (2E,4E,6E)-deca-2,4,6-trienoate?
The InChIKey is SXIOADNBVKYZMK-XHGKHGLGSA-N. The full InChI is InChI=1S/C37H46O9/c1-6-7-8-9-10-11-15-18-27(39)42-29-23(4)19-26-35(29,41)32(40)34(21-38)31(43-34)28-30-33(22(2)3)20-24(5)36(26,28)46-37(44-30,45-33)25-16-13-12-14-17-25/h8-18,23-24,26,28-32,38,40-41H,2,6-7,19-21H2,1,3-5H3/b9-8+,11-10+,18-15+/t23-,24+,26+,28+,29-,30+,31-,32+,33+,34-,35+,36-,37?/m0/s1.
What are the key properties of [(1R,2R,4S,5S,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-5-yl] (2E,4E,6E)-deca-2,4,6-trienoate?
[(1R,2R,4S,5S,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-5-yl] (2E,4E,6E)-deca-2,4,6-trienoate has a molecular weight of 634.77 g/mol, XLogP of 4.22, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,5S,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-5-yl] (2E,4E,6E)-deca-2,4,6-trienoate is sourced from PubChem (CID 56958438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).