(1R,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-6-[(2R,3S,4S,6R)-2-[(2E,4E,6S,7R)-7-hydroxy-7-[(3S)-3-[(2S,3S)-3-methoxypentan-2-yl]cyclopropen-1-yl]-6-methylhepta-2,4-dien-2-yl]-3,6-dimethoxyoxan-4-yl]oxy-3-methoxyhexan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol

C50H84O12 — CID 130424852

IUPAC(1R,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-6-[(2R,3S,4S,6R)-2-[(2E,4E,6S,7R)-7-hydroxy-7-[(3S)-3-[(2S,3S)-3-methoxypentan-2-yl]cyclopropen-1-yl]-6-methylhepta-2,4-dien-2-yl]-3,6-dimethoxyoxan-4-yl]oxy-3-methoxyhexan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol
SMILESCC[C@H](OC)[C@@H](C)[C@@H]1C=C1[C@H](O)[C@@H](C)/C=C/C=C(\C)[C@H]1O[C@@H](OC)C[C@H](OCCC[C@H](OC)[C@@H](C)[C@@H]2C[C@H]2[C@H](O)[C@@H](C)/C=C/C=C(\C)[C@H]2O[C@@H](OC)C[C@H](OC)[C@H]2OC)[C@@H]1OC
InChIInChI=1S/C50H84O12/c1-15-39(53-8)33(6)35-25-37(35)45(51)29(2)20-17-22-32(5)48-50(59-14)42(28-44(57-12)62-48)60-24-18-23-40(54-9)34(7)36-26-38(36)46(52)30(3)19-16-21-31(4)47-49(58-13)41(55-10)27-43(56-11)61-47/h16-17,19-22,25,29-30,33-36,38-52H,15,18,23-24,26-28H2,1-14H3/b19-16+,20-17+,31-21+,32-22+/t29-,30-,33-,34-,35-,36-,38+,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49+,50-/m0/s1
InChIKeyIQFAELISJJOJGZ-OWSINMMQSA-N
MW877.21 g/mol
LogP7.62
Rot. Bonds27

About (1R,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-6-[(2R,3S,4S,6R)-2-[(2E,4E,6S,7R)-7-hydroxy-7-[(3S)-3-[(2S,3S)-3-methoxypentan-2-yl]cyclopropen-1-yl]-6-methylhepta-2,4-dien-2-yl]-3,6-dimethoxyoxan-4-yl]oxy-3-methoxyhexan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol

(1R,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-6-[(2R,3S,4S,6R)-2-[(2E,4E,6S,7R)-7-hydroxy-7-[(3S)-3-[(2S,3S)-3-methoxypentan-2-yl]cyclopropen-1-yl]-6-methylhepta-2,4-dien-2-yl]-3,6-dimethoxyoxan-4-yl]oxy-3-methoxyhexan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol (PubChem CID 130424852) has the molecular formula C50H84O12 and a molecular weight of 877.21 g/mol. Its IUPAC name is (1R,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-6-[(2R,3S,4S,6R)-2-[(2E,4E,6S,7R)-7-hydroxy-7-[(3S)-3-[(2S,3S)-3-methoxypentan-2-yl]cyclopropen-1-yl]-6-methylhepta-2,4-dien-2-yl]-3,6-dimethoxyoxan-4-yl]oxy-3-methoxyhexan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol.

Molecular Properties

Compound Name(1R,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-6-[(2R,3S,4S,6R)-2-[(2E,4E,6S,7R)-7-hydroxy-7-[(3S)-3-[(2S,3S)-3-methoxypentan-2-yl]cyclopropen-1-yl]-6-methylhepta-2,4-dien-2-yl]-3,6-dimethoxyoxan-4-yl]oxy-3-methoxyhexan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol
PubChem CID130424852
Molecular FormulaC50H84O12
Molecular Weight877.21 g/mol
Exact Mass876.60
IUPAC Name(1R,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-6-[(2R,3S,4S,6R)-2-[(2E,4E,6S,7R)-7-hydroxy-7-[(3S)-3-[(2S,3S)-3-methoxypentan-2-yl]cyclopropen-1-yl]-6-methylhepta-2,4-dien-2-yl]-3,6-dimethoxyoxan-4-yl]oxy-3-methoxyhexan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol
SMILESCC[C@H](OC)[C@@H](C)[C@@H]1C=C1[C@H](O)[C@@H](C)/C=C/C=C(\C)[C@H]1O[C@@H](OC)C[C@H](OCCC[C@H](OC)[C@@H](C)[C@@H]2C[C@H]2[C@H](O)[C@@H](C)/C=C/C=C(\C)[C@H]2O[C@@H](OC)C[C@H](OC)[C@H]2OC)[C@@H]1OC
InChIInChI=1S/C50H84O12/c1-15-39(53-8)33(6)35-25-37(35)45(51)29(2)20-17-22-32(5)48-50(59-14)42(28-44(57-12)62-48)60-24-18-23-40(54-9)34(7)36-26-38(36)46(52)30(3)19-16-21-31(4)47-49(58-13)41(55-10)27-43(56-11)61-47/h16-17,19-22,25,29-30,33-36,38-52H,15,18,23-24,26-28H2,1-14H3/b19-16+,20-17+,31-21+,32-22+/t29-,30-,33-,34-,35-,36-,38+,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49+,50-/m0/s1
InChIKeyIQFAELISJJOJGZ-OWSINMMQSA-N
XLogP7.62
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.21
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-6-[(2R,3S,4S,6R)-2-[(2E,4E,6S,7R)-7-hydroxy-7-[(3S)-3-[(2S,3S)-3-methoxypentan-2-yl]cyclopropen-1-yl]-6-methylhepta-2,4-dien-2-yl]-3,6-dimethoxyoxan-4-yl]oxy-3-methoxyhexan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(1R,2S,3E,5E)-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2S,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol
CID 155616996
(1R,2S,3E,5E)-6-[(2S,3R,4S,5R,6S)-4-[(4S,5S)-5-[(1S,2R)-2-[(1R,2S,3E,5E)-1-hydroxy-2-methyl-6-[(2S,3R,4S,5R,6R)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dienyl]cyclopropyl]-4-methoxyhexoxy]-3,5,6-trimethoxyoxan-2-yl]-1-[(1R,2S)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methylhepta-3,5-dien-1-ol
CID 130424757
(2S,4R)-4-[(2R,3S)-6-[(2R,3S,4S,6R)-2-[(2E,4E,6S,7R)-7-hydroxy-7-[(2S,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,6-dimethoxyoxan-4-yl]oxy-3-methoxyhexan-2-yl]-2-[(2S,3E,5E)-6-[(2R,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-2-yl]oxetan-2-ol
CID 130424837
(1R,2S,3E,5E)-6-[(2R,3S,6R)-3,6-dimethoxyoxan-2-yl]-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methylhepta-3,5-dien-1-ol
CID 155617013
(1R,2S,3E,5E)-6-[(2R,3S,6R)-3,6-dimethoxyoxan-2-yl]-1-[(1R,2S)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methylhepta-3,5-dien-1-ol
CID 155617002
(1R,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,5S,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol
CID 155617026
(1R,2S,3E,5E)-6-[(2R,3S,6R)-3,6-dimethoxyoxan-2-yl]-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylhepta-3,5-dien-1-ol
CID 155617011
(3E,5E)-6-(3,5-dimethoxyoxan-2-yl)-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2-methylhepta-3,5-dien-1-ol;methanol;(3E,5E)-1-[(3R)-2-(3-methoxypentan-2-yl)-3-methylcyclopropyl]-2-methyl-6-(3,5,6-trimethoxyoxan-2-yl)hepta-3,5-dien-1-ol
CID 145368472
(1R,2S,3E,5E)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-6-[(2S,3S,5R,6R)-3,5,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol
CID 130424697
(1R,2R,3E,5E)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-6-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol
CID 130424706
(3E,5E)-6-(3,5-dimethoxyoxan-2-yl)-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dien-1-ol
CID 145368389
(3E,5E)-8-methoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2,6-dimethylundeca-3,5-diene-1,11-diol
CID 145368393

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-6-[(2R,3S,4S,6R)-2-[(2E,4E,6S,7R)-7-hydroxy-7-[(3S)-3-[(2S,3S)-3-methoxypentan-2-yl]cyclopropen-1-yl]-6-methylhepta-2,4-dien-2-yl]-3,6-dimethoxyoxan-4-yl]oxy-3-methoxyhexan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol?
The IUPAC name of (1R,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-6-[(2R,3S,4S,6R)-2-[(2E,4E,6S,7R)-7-hydroxy-7-[(3S)-3-[(2S,3S)-3-methoxypentan-2-yl]cyclopropen-1-yl]-6-methylhepta-2,4-dien-2-yl]-3,6-dimethoxyoxan-4-yl]oxy-3-methoxyhexan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol (CID 130424852) is (1R,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-6-[(2R,3S,4S,6R)-2-[(2E,4E,6S,7R)-7-hydroxy-7-[(3S)-3-[(2S,3S)-3-methoxypentan-2-yl]cyclopropen-1-yl]-6-methylhepta-2,4-dien-2-yl]-3,6-dimethoxyoxan-4-yl]oxy-3-methoxyhexan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol.
What is the SMILES notation for (1R,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-6-[(2R,3S,4S,6R)-2-[(2E,4E,6S,7R)-7-hydroxy-7-[(3S)-3-[(2S,3S)-3-methoxypentan-2-yl]cyclopropen-1-yl]-6-methylhepta-2,4-dien-2-yl]-3,6-dimethoxyoxan-4-yl]oxy-3-methoxyhexan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol?
The canonical SMILES for (1R,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-6-[(2R,3S,4S,6R)-2-[(2E,4E,6S,7R)-7-hydroxy-7-[(3S)-3-[(2S,3S)-3-methoxypentan-2-yl]cyclopropen-1-yl]-6-methylhepta-2,4-dien-2-yl]-3,6-dimethoxyoxan-4-yl]oxy-3-methoxyhexan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol is CC[C@H](OC)[C@@H](C)[C@@H]1C=C1[C@H](O)[C@@H](C)/C=C/C=C(\C)[C@H]1O[C@@H](OC)C[C@H](OCCC[C@H](OC)[C@@H](C)[C@@H]2C[C@H]2[C@H](O)[C@@H](C)/C=C/C=C(\C)[C@H]2O[C@@H](OC)C[C@H](OC)[C@H]2OC)[C@@H]1OC.
What is the InChIKey of (1R,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-6-[(2R,3S,4S,6R)-2-[(2E,4E,6S,7R)-7-hydroxy-7-[(3S)-3-[(2S,3S)-3-methoxypentan-2-yl]cyclopropen-1-yl]-6-methylhepta-2,4-dien-2-yl]-3,6-dimethoxyoxan-4-yl]oxy-3-methoxyhexan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol?
The InChIKey is IQFAELISJJOJGZ-OWSINMMQSA-N. The full InChI is InChI=1S/C50H84O12/c1-15-39(53-8)33(6)35-25-37(35)45(51)29(2)20-17-22-32(5)48-50(59-14)42(28-44(57-12)62-48)60-24-18-23-40(54-9)34(7)36-26-38(36)46(52)30(3)19-16-21-31(4)47-49(58-13)41(55-10)27-43(56-11)61-47/h16-17,19-22,25,29-30,33-36,38-52H,15,18,23-24,26-28H2,1-14H3/b19-16+,20-17+,31-21+,32-22+/t29-,30-,33-,34-,35-,36-,38+,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49+,50-/m0/s1.
What are the key properties of (1R,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-6-[(2R,3S,4S,6R)-2-[(2E,4E,6S,7R)-7-hydroxy-7-[(3S)-3-[(2S,3S)-3-methoxypentan-2-yl]cyclopropen-1-yl]-6-methylhepta-2,4-dien-2-yl]-3,6-dimethoxyoxan-4-yl]oxy-3-methoxyhexan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol?
(1R,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-6-[(2R,3S,4S,6R)-2-[(2E,4E,6S,7R)-7-hydroxy-7-[(3S)-3-[(2S,3S)-3-methoxypentan-2-yl]cyclopropen-1-yl]-6-methylhepta-2,4-dien-2-yl]-3,6-dimethoxyoxan-4-yl]oxy-3-methoxyhexan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol has a molecular weight of 877.21 g/mol, XLogP of 7.62, 27 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-6-[(2R,3S,4S,6R)-2-[(2E,4E,6S,7R)-7-hydroxy-7-[(3S)-3-[(2S,3S)-3-methoxypentan-2-yl]cyclopropen-1-yl]-6-methylhepta-2,4-dien-2-yl]-3,6-dimethoxyoxan-4-yl]oxy-3-methoxyhexan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol is sourced from PubChem (CID 130424852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).