(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

C52H90O14 — CID 130424757

IUPAC(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
SMILESCC[C@H](OC)[C@@H](C)[C@@H]1C[C@H]1[C@H](O)[C@@H](C)/C=C/C=C(\C)[C@@H]1O[C@H](OC)[C@H](OC)[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@H](OC)[C@@H](OC)[C@@H]2OC)[C@@H]1OC
InChIInChI=1S/C52H90O14/c1-17-39(55-8)33(6)35-27-37(35)41(53)29(2)22-19-24-32(5)44-46(58-11)48(50(61-14)52(63-16)66-44)64-26-20-25-40(56-9)34(7)36-28-38(36)42(54)30(3)21-18-23-31(4)43-45(57-10)47(59-12)49(60-13)51(62-15)65-43/h18-19,21-24,29-30,33-54H,17,20,25-28H2,1-16H3/b21-18+,22-19+,31-23+,32-24+/t29-,30-,33-,34-,35-,36-,37+,38+,39-,40-,41+,42+,43-,44-,45+,46+,47-,48-,49+,50+,51+,52-/m0/s1
InChIKeyGDZREMHQYDBUCZ-UZUOALSXSA-N
MW939.28 g/mol
LogP6.95
Rot. Bonds29

About (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

(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 (PubChem CID 130424757) has the molecular formula C52H90O14 and a molecular weight of 939.28 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130424757
Molecular FormulaC52H90O14
Molecular Weight939.28 g/mol
Exact Mass938.63
IUPAC Name(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
SMILESCC[C@H](OC)[C@@H](C)[C@@H]1C[C@H]1[C@H](O)[C@@H](C)/C=C/C=C(\C)[C@@H]1O[C@H](OC)[C@H](OC)[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@H](OC)[C@@H](OC)[C@@H]2OC)[C@@H]1OC
InChIInChI=1S/C52H90O14/c1-17-39(55-8)33(6)35-27-37(35)41(53)29(2)22-19-24-32(5)44-46(58-11)48(50(61-14)52(63-16)66-44)64-26-20-25-40(56-9)34(7)36-28-38(36)42(54)30(3)21-18-23-31(4)43-45(57-10)47(59-12)49(60-13)51(62-15)65-43/h18-19,21-24,29-30,33-54H,17,20,25-28H2,1-16H3/b21-18+,22-19+,31-23+,32-24+/t29-,30-,33-,34-,35-,36-,37+,38+,39-,40-,41+,42+,43-,44-,45+,46+,47-,48-,49+,50+,51+,52-/m0/s1
InChIKeyGDZREMHQYDBUCZ-UZUOALSXSA-N
XLogP6.95
TPSA151.22 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.28
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](OC)[C@@H](C)[C@@H]1C[C@H]1[C@H](O)[C@@H](C)/C=C/C=C(\C)[C@@H]1O[C@H](OC)[C@H](OC)[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@H](OC)[C@@H](OC)[C@@H]2OC)[C@@H]1OC.
What is the InChIKey of (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?
The InChIKey is GDZREMHQYDBUCZ-UZUOALSXSA-N. The full InChI is InChI=1S/C52H90O14/c1-17-39(55-8)33(6)35-27-37(35)41(53)29(2)22-19-24-32(5)44-46(58-11)48(50(61-14)52(63-16)66-44)64-26-20-25-40(56-9)34(7)36-28-38(36)42(54)30(3)21-18-23-31(4)43-45(57-10)47(59-12)49(60-13)51(62-15)65-43/h18-19,21-24,29-30,33-54H,17,20,25-28H2,1-16H3/b21-18+,22-19+,31-23+,32-24+/t29-,30-,33-,34-,35-,36-,37+,38+,39-,40-,41+,42+,43-,44-,45+,46+,47-,48-,49+,50+,51+,52-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 939.28 g/mol, XLogP of 6.95, 29 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130424757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).