[(3Z,5S,11Z,13S,14S,15S,16Z,18S)-8-hydroxy-19-[(2S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-14,18-bis(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] formate

C37H62O10 — CID 89313779

IUPAC[(3Z,5S,11Z,13S,14S,15S,16Z,18S)-8-hydroxy-19-[(2S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-14,18-bis(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] formate
SMILESC=C/C=C\[C@H](C)C(OC=O)C(C)C(O)C(C)C/C(C)=C\[C@H](C)[C@@H](OCOC)[C@@H](C)/C=C\[C@H](C[C@@H]1OC(=O)[C@H](C)C(O)C1C)OCOC
InChIInChI=1S/C37H62O10/c1-12-13-14-24(3)36(44-20-38)29(8)33(39)26(5)17-23(2)18-27(6)35(46-22-43-11)25(4)15-16-31(45-21-42-10)19-32-28(7)34(40)30(9)37(41)47-32/h12-16,18,20,24-36,39-40H,1,17,19,21-22H2,2-11H3/b14-13-,16-15-,23-18-/t24-,25-,26?,27-,28?,29?,30+,31+,32-,33?,34?,35-,36?/m0/s1
InChIKeyOQTXBUCLIRPCKM-VHONAYAUSA-N
MW666.89 g/mol
LogP5.63
Rot. Bonds23

About [(3Z,5S,11Z,13S,14S,15S,16Z,18S)-8-hydroxy-19-[(2S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-14,18-bis(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] formate

[(3Z,5S,11Z,13S,14S,15S,16Z,18S)-8-hydroxy-19-[(2S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-14,18-bis(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] formate (PubChem CID 89313779) has the molecular formula C37H62O10 and a molecular weight of 666.89 g/mol. Its IUPAC name is [(3Z,5S,11Z,13S,14S,15S,16Z,18S)-8-hydroxy-19-[(2S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-14,18-bis(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] formate.

Molecular Properties

Compound Name[(3Z,5S,11Z,13S,14S,15S,16Z,18S)-8-hydroxy-19-[(2S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-14,18-bis(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] formate
PubChem CID89313779
Molecular FormulaC37H62O10
Molecular Weight666.89 g/mol
Exact Mass666.43
IUPAC Name[(3Z,5S,11Z,13S,14S,15S,16Z,18S)-8-hydroxy-19-[(2S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-14,18-bis(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] formate
SMILESC=C/C=C\[C@H](C)C(OC=O)C(C)C(O)C(C)C/C(C)=C\[C@H](C)[C@@H](OCOC)[C@@H](C)/C=C\[C@H](C[C@@H]1OC(=O)[C@H](C)C(O)C1C)OCOC
InChIInChI=1S/C37H62O10/c1-12-13-14-24(3)36(44-20-38)29(8)33(39)26(5)17-23(2)18-27(6)35(46-22-43-11)25(4)15-16-31(45-21-42-10)19-32-28(7)34(40)30(9)37(41)47-32/h12-16,18,20,24-36,39-40H,1,17,19,21-22H2,2-11H3/b14-13-,16-15-,23-18-/t24-,25-,26?,27-,28?,29?,30+,31+,32-,33?,34?,35-,36?/m0/s1
InChIKeyOQTXBUCLIRPCKM-VHONAYAUSA-N
XLogP5.63
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.89
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(3Z,5S,11Z,13S,14S,15S,16Z,18S)-8-hydroxy-19-[(2S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-14,18-bis(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3Z,5S,11Z,13S,14S,15S,16Z,18S)-8-hydroxy-19-[(2S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-14,18-bis(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] formate?
The IUPAC name of [(3Z,5S,11Z,13S,14S,15S,16Z,18S)-8-hydroxy-19-[(2S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-14,18-bis(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] formate (CID 89313779) is [(3Z,5S,11Z,13S,14S,15S,16Z,18S)-8-hydroxy-19-[(2S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-14,18-bis(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] formate.
What is the SMILES notation for [(3Z,5S,11Z,13S,14S,15S,16Z,18S)-8-hydroxy-19-[(2S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-14,18-bis(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] formate?
The canonical SMILES for [(3Z,5S,11Z,13S,14S,15S,16Z,18S)-8-hydroxy-19-[(2S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-14,18-bis(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] formate is C=C/C=C\[C@H](C)C(OC=O)C(C)C(O)C(C)C/C(C)=C\[C@H](C)[C@@H](OCOC)[C@@H](C)/C=C\[C@H](C[C@@H]1OC(=O)[C@H](C)C(O)C1C)OCOC.
What is the InChIKey of [(3Z,5S,11Z,13S,14S,15S,16Z,18S)-8-hydroxy-19-[(2S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-14,18-bis(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] formate?
The InChIKey is OQTXBUCLIRPCKM-VHONAYAUSA-N. The full InChI is InChI=1S/C37H62O10/c1-12-13-14-24(3)36(44-20-38)29(8)33(39)26(5)17-23(2)18-27(6)35(46-22-43-11)25(4)15-16-31(45-21-42-10)19-32-28(7)34(40)30(9)37(41)47-32/h12-16,18,20,24-36,39-40H,1,17,19,21-22H2,2-11H3/b14-13-,16-15-,23-18-/t24-,25-,26?,27-,28?,29?,30+,31+,32-,33?,34?,35-,36?/m0/s1.
What are the key properties of [(3Z,5S,11Z,13S,14S,15S,16Z,18S)-8-hydroxy-19-[(2S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-14,18-bis(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] formate?
[(3Z,5S,11Z,13S,14S,15S,16Z,18S)-8-hydroxy-19-[(2S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-14,18-bis(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] formate has a molecular weight of 666.89 g/mol, XLogP of 5.63, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5S,11Z,13S,14S,15S,16Z,18S)-8-hydroxy-19-[(2S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-14,18-bis(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] formate is sourced from PubChem (CID 89313779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).