(2R,3R,4S,5S,6R)-2-[(E)-4-[(1R,5R)-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,5R)-5-[(E)-4-hydroxy-2,3-dimethylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C57H84O7 — CID 163057486

About (2R,3R,4S,5S,6R)-2-[(E)-4-[(1R,5R)-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,5R)-5-[(E)-4-hydroxy-2,3-dimethylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(E)-4-[(1R,5R)-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,5R)-5-[(E)-4-hydroxy-2,3-dimethylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163057486) has the molecular formula C57H84O7 and a molecular weight of 881.29 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(E)-4-[(1R,5R)-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,5R)-5-[(E)-4-hydroxy-2,3-dimethylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[(E)-4-[(1R,5R)-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,5R)-5-[(E)-4-hydroxy-2,3-dimethylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 163057486
• Molecular Formula: C57H84O7
• Molecular Weight: 881.29 g/mol
• Exact Mass: 880.62
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(E)-4-[(1R,5R)-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,5R)-5-[(E)-4-hydroxy-2,3-dimethylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC1=CC[C@H](C/C=C(\C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1C(C)=CC[C@H](C/C(C)=C(\C)CO)C1(C)C
• InChI: InChI=1S/C57H84O7/c1-38(18-14-15-19-39(2)21-17-23-41(4)26-33-50-44(7)28-31-48(57(50,12)13)34-45(8)46(9)35-58)20-16-22-40(3)25-32-49-43(6)27-30-47(56(49,10)11)29-24-42(5)37-63-55-54(62)53(61)52(60)51(36-59)64-55/h14-28,32-33,47-55,58-62H,29-31,34-37H2,1-13H3/b15-14+,20-16+,21-17+,32-25+,33-26+,38-18+,39-19+,40-22+,41-23+,42-24+,46-45+/t47-,48+,49+,50+,51+,52+,53-,54+,55+/m0/s1
• InChIKey: XTGXOIOSCAYUME-PIJQLACMSA-N
• XLogP: 11.64
• TPSA: 119.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.29
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(E)-4-[(1R,5R)-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,5R)-5-[(E)-4-hydroxy-2,3-dimethylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[(E)-4-[(1R,5R)-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,5R)-5-[(E)-4-hydroxy-2,3-dimethylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163057486) is (2R,3R,4S,5S,6R)-2-[(E)-4-[(1R,5R)-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,5R)-5-[(E)-4-hydroxy-2,3-dimethylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(E)-4-[(1R,5R)-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,5R)-5-[(E)-4-hydroxy-2,3-dimethylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(E)-4-[(1R,5R)-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,5R)-5-[(E)-4-hydroxy-2,3-dimethylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC1=CC[C@H](C/C=C(\C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1C(C)=CC[C@H](C/C(C)=C(\C)CO)C1(C)C.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(E)-4-[(1R,5R)-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,5R)-5-[(E)-4-hydroxy-2,3-dimethylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is XTGXOIOSCAYUME-PIJQLACMSA-N. The full InChI is InChI=1S/C57H84O7/c1-38(18-14-15-19-39(2)21-17-23-41(4)26-33-50-44(7)28-31-48(57(50,12)13)34-45(8)46(9)35-58)20-16-22-40(3)25-32-49-43(6)27-30-47(56(49,10)11)29-24-42(5)37-63-55-54(62)53(61)52(60)51(36-59)64-55/h14-28,32-33,47-55,58-62H,29-31,34-37H2,1-13H3/b15-14+,20-16+,21-17+,32-25+,33-26+,38-18+,39-19+,40-22+,41-23+,42-24+,46-45+/t47-,48+,49+,50+,51+,52+,53-,54+,55+/m0/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[(E)-4-[(1R,5R)-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,5R)-5-[(E)-4-hydroxy-2,3-dimethylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[(E)-4-[(1R,5R)-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,5R)-5-[(E)-4-hydroxy-2,3-dimethylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 881.29 g/mol, XLogP of 11.64, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[(E)-4-[(1R,5R)-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,5R)-5-[(E)-4-hydroxy-2,3-dimethylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163057486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).