(2R,3R,4R,5S,6S)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E)-21-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-2-hydroxy-2,6,10,15,19-pentamethylhenicosa-4,6,8,10,12,14,16,18,20-nonaen-3-yl]oxyoxane-2,3,4,5-tetrol

C40H58O9 — CID 171990479

IUPAC(2R,3R,4R,5S,6S)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E)-21-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-2-hydroxy-2,6,10,15,19-pentamethylhenicosa-4,6,8,10,12,14,16,18,20-nonaen-3-yl]oxyoxane-2,3,4,5-tetrol
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](O[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O)C(C)(C)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C40H58O9/c1-25(16-12-18-27(3)20-22-30-29(5)24-31(41)36(45)39(30,6)7)14-10-11-15-26(2)17-13-19-28(4)21-23-32(40(8,9)47)48-38-35(44)33(42)34(43)37(46)49-38/h10-23,31-38,41-47H,24H2,1-9H3/b11-10+,16-12+,17-13+,22-20+,23-21+,25-14+,26-15+,27-18+,28-19+/t31-,32+,33-,34-,35+,36+,37-,38+/m1/s1
InChIKeyZCLOGNLOHKCYGB-WNZAUACJSA-N
MW682.90 g/mol
LogP4.93
Rot. Bonds13

About (2R,3R,4R,5S,6S)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E)-21-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-2-hydroxy-2,6,10,15,19-pentamethylhenicosa-4,6,8,10,12,14,16,18,20-nonaen-3-yl]oxyoxane-2,3,4,5-tetrol

(2R,3R,4R,5S,6S)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E)-21-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-2-hydroxy-2,6,10,15,19-pentamethylhenicosa-4,6,8,10,12,14,16,18,20-nonaen-3-yl]oxyoxane-2,3,4,5-tetrol (PubChem CID 171990479) has the molecular formula C40H58O9 and a molecular weight of 682.90 g/mol. Its IUPAC name is (2R,3R,4R,5S,6S)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E)-21-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-2-hydroxy-2,6,10,15,19-pentamethylhenicosa-4,6,8,10,12,14,16,18,20-nonaen-3-yl]oxyoxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2R,3R,4R,5S,6S)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E)-21-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-2-hydroxy-2,6,10,15,19-pentamethylhenicosa-4,6,8,10,12,14,16,18,20-nonaen-3-yl]oxyoxane-2,3,4,5-tetrol
PubChem CID171990479
Molecular FormulaC40H58O9
Molecular Weight682.90 g/mol
Exact Mass682.41
IUPAC Name(2R,3R,4R,5S,6S)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E)-21-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-2-hydroxy-2,6,10,15,19-pentamethylhenicosa-4,6,8,10,12,14,16,18,20-nonaen-3-yl]oxyoxane-2,3,4,5-tetrol
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](O[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O)C(C)(C)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C40H58O9/c1-25(16-12-18-27(3)20-22-30-29(5)24-31(41)36(45)39(30,6)7)14-10-11-15-26(2)17-13-19-28(4)21-23-32(40(8,9)47)48-38-35(44)33(42)34(43)37(46)49-38/h10-23,31-38,41-47H,24H2,1-9H3/b11-10+,16-12+,17-13+,22-20+,23-21+,25-14+,26-15+,27-18+,28-19+/t31-,32+,33-,34-,35+,36+,37-,38+/m1/s1
InChIKeyZCLOGNLOHKCYGB-WNZAUACJSA-N
XLogP4.93
TPSA160.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.90
LogP ≤ 54.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5S,6S)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E)-21-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-2-hydroxy-2,6,10,15,19-pentamethylhenicosa-4,6,8,10,12,14,16,18,20-nonaen-3-yl]oxyoxane-2,3,4,5-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6S)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E)-21-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-2-hydroxy-2,6,10,15,19-pentamethylhenicosa-4,6,8,10,12,14,16,18,20-nonaen-3-yl]oxyoxane-2,3,4,5-tetrol?
The IUPAC name of (2R,3R,4R,5S,6S)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E)-21-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-2-hydroxy-2,6,10,15,19-pentamethylhenicosa-4,6,8,10,12,14,16,18,20-nonaen-3-yl]oxyoxane-2,3,4,5-tetrol (CID 171990479) is (2R,3R,4R,5S,6S)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E)-21-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-2-hydroxy-2,6,10,15,19-pentamethylhenicosa-4,6,8,10,12,14,16,18,20-nonaen-3-yl]oxyoxane-2,3,4,5-tetrol.
What is the SMILES notation for (2R,3R,4R,5S,6S)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E)-21-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-2-hydroxy-2,6,10,15,19-pentamethylhenicosa-4,6,8,10,12,14,16,18,20-nonaen-3-yl]oxyoxane-2,3,4,5-tetrol?
The canonical SMILES for (2R,3R,4R,5S,6S)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E)-21-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-2-hydroxy-2,6,10,15,19-pentamethylhenicosa-4,6,8,10,12,14,16,18,20-nonaen-3-yl]oxyoxane-2,3,4,5-tetrol is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](O[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O)C(C)(C)[C@@H](O)[C@H](O)C1.
What is the InChIKey of (2R,3R,4R,5S,6S)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E)-21-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-2-hydroxy-2,6,10,15,19-pentamethylhenicosa-4,6,8,10,12,14,16,18,20-nonaen-3-yl]oxyoxane-2,3,4,5-tetrol?
The InChIKey is ZCLOGNLOHKCYGB-WNZAUACJSA-N. The full InChI is InChI=1S/C40H58O9/c1-25(16-12-18-27(3)20-22-30-29(5)24-31(41)36(45)39(30,6)7)14-10-11-15-26(2)17-13-19-28(4)21-23-32(40(8,9)47)48-38-35(44)33(42)34(43)37(46)49-38/h10-23,31-38,41-47H,24H2,1-9H3/b11-10+,16-12+,17-13+,22-20+,23-21+,25-14+,26-15+,27-18+,28-19+/t31-,32+,33-,34-,35+,36+,37-,38+/m1/s1.
What are the key properties of (2R,3R,4R,5S,6S)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E)-21-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-2-hydroxy-2,6,10,15,19-pentamethylhenicosa-4,6,8,10,12,14,16,18,20-nonaen-3-yl]oxyoxane-2,3,4,5-tetrol?
(2R,3R,4R,5S,6S)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E)-21-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-2-hydroxy-2,6,10,15,19-pentamethylhenicosa-4,6,8,10,12,14,16,18,20-nonaen-3-yl]oxyoxane-2,3,4,5-tetrol has a molecular weight of 682.90 g/mol, XLogP of 4.93, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6S)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E)-21-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-2-hydroxy-2,6,10,15,19-pentamethylhenicosa-4,6,8,10,12,14,16,18,20-nonaen-3-yl]oxyoxane-2,3,4,5-tetrol is sourced from PubChem (CID 171990479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).