(1R,2R,6R)-1-[(2R,4R,5R,6R)-6-[(1S,2S,3E,7E,9E,11E,15E)-1,2-dihydroxyoctadeca-3,7,9,11,15,17-hexaenyl]-4,5-dihydroxyoxan-2-yl]-6-[(2S,4S,5S,6S)-4,5-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]-3-methylidenehexane-1,2,6-triol

C38H60O14 — CID 132965753

IUPAC(1R,2R,6R)-1-[(2R,4R,5R,6R)-6-[(1S,2S,3E,7E,9E,11E,15E)-1,2-dihydroxyoctadeca-3,7,9,11,15,17-hexaenyl]-4,5-dihydroxyoxan-2-yl]-6-[(2S,4S,5S,6S)-4,5-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]-3-methylidenehexane-1,2,6-triol
SMILESC=C/C=C/CC/C=C/C=C/C=C/CC/C=C/[C@H](O)[C@H](O)[C@@H]1O[C@@H]([C@H](O)[C@H](O)C(=C)CC[C@@H](O)[C@@H]2C[C@H](O)[C@H](O)[C@@H]([C@H](O)[C@@H](O)CO)O2)C[C@@H](O)[C@H]1O
InChIInChI=1S/C38H60O14/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(41)32(46)37-34(48)27(43)21-30(52-37)36(50)31(45)23(2)18-19-24(40)29-20-26(42)33(47)38(51-29)35(49)28(44)22-39/h3-5,8-13,16-17,24-50H,1-2,6-7,14-15,18-22H2/b5-4+,9-8+,11-10+,13-12+,17-16+/t24-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+/m1/s1
InChIKeyQEWUPTFHNVVDTN-XEUIBGHQSA-N
MW740.88 g/mol
LogP-0.87
Rot. Bonds22

About (1R,2R,6R)-1-[(2R,4R,5R,6R)-6-[(1S,2S,3E,7E,9E,11E,15E)-1,2-dihydroxyoctadeca-3,7,9,11,15,17-hexaenyl]-4,5-dihydroxyoxan-2-yl]-6-[(2S,4S,5S,6S)-4,5-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]-3-methylidenehexane-1,2,6-triol

(1R,2R,6R)-1-[(2R,4R,5R,6R)-6-[(1S,2S,3E,7E,9E,11E,15E)-1,2-dihydroxyoctadeca-3,7,9,11,15,17-hexaenyl]-4,5-dihydroxyoxan-2-yl]-6-[(2S,4S,5S,6S)-4,5-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]-3-methylidenehexane-1,2,6-triol (PubChem CID 132965753) has the molecular formula C38H60O14 and a molecular weight of 740.88 g/mol. Its IUPAC name is (1R,2R,6R)-1-[(2R,4R,5R,6R)-6-[(1S,2S,3E,7E,9E,11E,15E)-1,2-dihydroxyoctadeca-3,7,9,11,15,17-hexaenyl]-4,5-dihydroxyoxan-2-yl]-6-[(2S,4S,5S,6S)-4,5-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]-3-methylidenehexane-1,2,6-triol.

Molecular Properties

Compound Name(1R,2R,6R)-1-[(2R,4R,5R,6R)-6-[(1S,2S,3E,7E,9E,11E,15E)-1,2-dihydroxyoctadeca-3,7,9,11,15,17-hexaenyl]-4,5-dihydroxyoxan-2-yl]-6-[(2S,4S,5S,6S)-4,5-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]-3-methylidenehexane-1,2,6-triol
PubChem CID132965753
Molecular FormulaC38H60O14
Molecular Weight740.88 g/mol
Exact Mass740.40
IUPAC Name(1R,2R,6R)-1-[(2R,4R,5R,6R)-6-[(1S,2S,3E,7E,9E,11E,15E)-1,2-dihydroxyoctadeca-3,7,9,11,15,17-hexaenyl]-4,5-dihydroxyoxan-2-yl]-6-[(2S,4S,5S,6S)-4,5-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]-3-methylidenehexane-1,2,6-triol
SMILESC=C/C=C/CC/C=C/C=C/C=C/CC/C=C/[C@H](O)[C@H](O)[C@@H]1O[C@@H]([C@H](O)[C@H](O)C(=C)CC[C@@H](O)[C@@H]2C[C@H](O)[C@H](O)[C@@H]([C@H](O)[C@@H](O)CO)O2)C[C@@H](O)[C@H]1O
InChIInChI=1S/C38H60O14/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(41)32(46)37-34(48)27(43)21-30(52-37)36(50)31(45)23(2)18-19-24(40)29-20-26(42)33(47)38(51-29)35(49)28(44)22-39/h3-5,8-13,16-17,24-50H,1-2,6-7,14-15,18-22H2/b5-4+,9-8+,11-10+,13-12+,17-16+/t24-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+/m1/s1
InChIKeyQEWUPTFHNVVDTN-XEUIBGHQSA-N
XLogP-0.87
TPSA261.22 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.88
LogP ≤ 5-0.87
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

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'}

Analyze (1R,2R,6R)-1-[(2R,4R,5R,6R)-6-[(1S,2S,3E,7E,9E,11E,15E)-1,2-dihydroxyoctadeca-3,7,9,11,15,17-hexaenyl]-4,5-dihydroxyoxan-2-yl]-6-[(2S,4S,5S,6S)-4,5-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]-3-methylidenehexane-1,2,6-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R)-1-[(2R,4R,5R,6R)-6-[(1S,2S,3E,7E,9E,11E,15E)-1,2-dihydroxyoctadeca-3,7,9,11,15,17-hexaenyl]-4,5-dihydroxyoxan-2-yl]-6-[(2S,4S,5S,6S)-4,5-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]-3-methylidenehexane-1,2,6-triol?
The IUPAC name of (1R,2R,6R)-1-[(2R,4R,5R,6R)-6-[(1S,2S,3E,7E,9E,11E,15E)-1,2-dihydroxyoctadeca-3,7,9,11,15,17-hexaenyl]-4,5-dihydroxyoxan-2-yl]-6-[(2S,4S,5S,6S)-4,5-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]-3-methylidenehexane-1,2,6-triol (CID 132965753) is (1R,2R,6R)-1-[(2R,4R,5R,6R)-6-[(1S,2S,3E,7E,9E,11E,15E)-1,2-dihydroxyoctadeca-3,7,9,11,15,17-hexaenyl]-4,5-dihydroxyoxan-2-yl]-6-[(2S,4S,5S,6S)-4,5-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]-3-methylidenehexane-1,2,6-triol.
What is the SMILES notation for (1R,2R,6R)-1-[(2R,4R,5R,6R)-6-[(1S,2S,3E,7E,9E,11E,15E)-1,2-dihydroxyoctadeca-3,7,9,11,15,17-hexaenyl]-4,5-dihydroxyoxan-2-yl]-6-[(2S,4S,5S,6S)-4,5-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]-3-methylidenehexane-1,2,6-triol?
The canonical SMILES for (1R,2R,6R)-1-[(2R,4R,5R,6R)-6-[(1S,2S,3E,7E,9E,11E,15E)-1,2-dihydroxyoctadeca-3,7,9,11,15,17-hexaenyl]-4,5-dihydroxyoxan-2-yl]-6-[(2S,4S,5S,6S)-4,5-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]-3-methylidenehexane-1,2,6-triol is C=C/C=C/CC/C=C/C=C/C=C/CC/C=C/[C@H](O)[C@H](O)[C@@H]1O[C@@H]([C@H](O)[C@H](O)C(=C)CC[C@@H](O)[C@@H]2C[C@H](O)[C@H](O)[C@@H]([C@H](O)[C@@H](O)CO)O2)C[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2R,6R)-1-[(2R,4R,5R,6R)-6-[(1S,2S,3E,7E,9E,11E,15E)-1,2-dihydroxyoctadeca-3,7,9,11,15,17-hexaenyl]-4,5-dihydroxyoxan-2-yl]-6-[(2S,4S,5S,6S)-4,5-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]-3-methylidenehexane-1,2,6-triol?
The InChIKey is QEWUPTFHNVVDTN-XEUIBGHQSA-N. The full InChI is InChI=1S/C38H60O14/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(41)32(46)37-34(48)27(43)21-30(52-37)36(50)31(45)23(2)18-19-24(40)29-20-26(42)33(47)38(51-29)35(49)28(44)22-39/h3-5,8-13,16-17,24-50H,1-2,6-7,14-15,18-22H2/b5-4+,9-8+,11-10+,13-12+,17-16+/t24-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+/m1/s1.
What are the key properties of (1R,2R,6R)-1-[(2R,4R,5R,6R)-6-[(1S,2S,3E,7E,9E,11E,15E)-1,2-dihydroxyoctadeca-3,7,9,11,15,17-hexaenyl]-4,5-dihydroxyoxan-2-yl]-6-[(2S,4S,5S,6S)-4,5-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]-3-methylidenehexane-1,2,6-triol?
(1R,2R,6R)-1-[(2R,4R,5R,6R)-6-[(1S,2S,3E,7E,9E,11E,15E)-1,2-dihydroxyoctadeca-3,7,9,11,15,17-hexaenyl]-4,5-dihydroxyoxan-2-yl]-6-[(2S,4S,5S,6S)-4,5-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]-3-methylidenehexane-1,2,6-triol has a molecular weight of 740.88 g/mol, XLogP of -0.87, 22 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R)-1-[(2R,4R,5R,6R)-6-[(1S,2S,3E,7E,9E,11E,15E)-1,2-dihydroxyoctadeca-3,7,9,11,15,17-hexaenyl]-4,5-dihydroxyoxan-2-yl]-6-[(2S,4S,5S,6S)-4,5-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]-3-methylidenehexane-1,2,6-triol is sourced from PubChem (CID 132965753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).