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

C56H84O7 — CID 162936096

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

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[5-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]oxane-3,4,5-triol (PubChem CID 162936096) has the molecular formula C56H84O7 and a molecular weight of 869.28 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[5-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[5-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]oxane-3,4,5-triol
• PubChem CID: 162936096
• Molecular Formula: C56H84O7
• Molecular Weight: 869.28 g/mol
• Exact Mass: 868.62
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[5-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]oxane-3,4,5-triol
• SMILES: CC1=CCC(C/C=C(\C)CO)C(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CCC1C(C)=CCC(C/C=C(\C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C
• InChI: InChI=1S/C56H84O7/c1-38(19-15-21-40(3)25-33-48-44(7)27-31-46(55(48,9)10)29-23-42(5)35-57)17-13-14-18-39(2)20-16-22-41(4)26-34-49-45(8)28-32-47(56(49,11)12)30-24-43(6)37-62-54-53(61)52(60)51(59)50(36-58)63-54/h13-25,27-28,33,46-54,57-61H,26,29-32,34-37H2,1-12H3/b14-13+,19-15+,20-16+,33-25+,38-17+,39-18+,40-21+,41-22+,42-23+,43-24+/t46?,47?,48?,49?,50-,51-,52+,53-,54-/m1/s1
• InChIKey: HMTLKEAGQADUSV-UAFLBNOOSA-N
• XLogP: 11.48
• TPSA: 119.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.28
LogP ≤ 5	11.48
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,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[5-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]oxane-3,4,5-triol?

The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[5-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]oxane-3,4,5-triol (CID 162936096) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[5-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]oxane-3,4,5-triol.

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

The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[5-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]oxane-3,4,5-triol is CC1=CCC(C/C=C(\C)CO)C(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CCC1C(C)=CCC(C/C=C(\C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C.

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

The InChIKey is HMTLKEAGQADUSV-UAFLBNOOSA-N. The full InChI is InChI=1S/C56H84O7/c1-38(19-15-21-40(3)25-33-48-44(7)27-31-46(55(48,9)10)29-23-42(5)35-57)17-13-14-18-39(2)20-16-22-41(4)26-34-49-45(8)28-32-47(56(49,11)12)30-24-43(6)37-62-54-53(61)52(60)51(59)50(36-58)63-54/h13-25,27-28,33,46-54,57-61H,26,29-32,34-37H2,1-12H3/b14-13+,19-15+,20-16+,33-25+,38-17+,39-18+,40-21+,41-22+,42-23+,43-24+/t46?,47?,48?,49?,50-,51-,52+,53-,54-/m1/s1.

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

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[5-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]oxane-3,4,5-triol has a molecular weight of 869.28 g/mol, XLogP of 11.48, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[5-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]oxane-3,4,5-triol is sourced from PubChem (CID 162936096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).