(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,10,14,19,23-pentamethyl-25-(2,3,6-trimethylphenyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxane-3,4,5-triol

C45H60O7 — CID 156581229

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,10,14,19,23-pentamethyl-25-(2,3,6-trimethylphenyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxane-3,4,5-triol
SMILESCC(/C=C/C=C(C)/C=C/C=C/C=C/[C@H](O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\c1c(C)ccc(C)c1C
InChIInChI=1S/C45H60O7/c1-31(18-12-10-11-13-25-40(47)45(8,9)52-44-43(50)42(49)41(48)39(30-46)51-44)21-16-22-32(2)19-14-15-20-33(3)23-17-24-34(4)26-29-38-36(6)28-27-35(5)37(38)7/h10-29,39-44,46-50H,30H2,1-9H3/b11-10+,15-14+,18-12+,22-16+,23-17+,25-13+,29-26+,31-21+,32-19+,33-20+,34-24+/t39-,40+,41-,42+,43-,44+/m1/s1
InChIKeyPWQGBBFDEMPNKU-BOCXIVQLSA-N
MW712.97 g/mol
LogP7.70
Rot. Bonds16

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,10,14,19,23-pentamethyl-25-(2,3,6-trimethylphenyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,10,14,19,23-pentamethyl-25-(2,3,6-trimethylphenyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxane-3,4,5-triol (PubChem CID 156581229) has the molecular formula C45H60O7 and a molecular weight of 712.97 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,10,14,19,23-pentamethyl-25-(2,3,6-trimethylphenyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,10,14,19,23-pentamethyl-25-(2,3,6-trimethylphenyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxane-3,4,5-triol
PubChem CID156581229
Molecular FormulaC45H60O7
Molecular Weight712.97 g/mol
Exact Mass712.43
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,10,14,19,23-pentamethyl-25-(2,3,6-trimethylphenyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxane-3,4,5-triol
SMILESCC(/C=C/C=C(C)/C=C/C=C/C=C/[C@H](O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\c1c(C)ccc(C)c1C
InChIInChI=1S/C45H60O7/c1-31(18-12-10-11-13-25-40(47)45(8,9)52-44-43(50)42(49)41(48)39(30-46)51-44)21-16-22-32(2)19-14-15-20-33(3)23-17-24-34(4)26-29-38-36(6)28-27-35(5)37(38)7/h10-29,39-44,46-50H,30H2,1-9H3/b11-10+,15-14+,18-12+,22-16+,23-17+,25-13+,29-26+,31-21+,32-19+,33-20+,34-24+/t39-,40+,41-,42+,43-,44+/m1/s1
InChIKeyPWQGBBFDEMPNKU-BOCXIVQLSA-N
XLogP7.70
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.97
LogP ≤ 57.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,10,14,19,23-pentamethyl-25-(2,3,6-trimethylphenyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,10,14,19,23-pentamethyl-25-(2,3,6-trimethylphenyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,10,14,19,23-pentamethyl-25-(2,3,6-trimethylphenyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxane-3,4,5-triol (CID 156581229) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,10,14,19,23-pentamethyl-25-(2,3,6-trimethylphenyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,10,14,19,23-pentamethyl-25-(2,3,6-trimethylphenyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,10,14,19,23-pentamethyl-25-(2,3,6-trimethylphenyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxane-3,4,5-triol is CC(/C=C/C=C(C)/C=C/C=C/C=C/[C@H](O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\c1c(C)ccc(C)c1C.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,10,14,19,23-pentamethyl-25-(2,3,6-trimethylphenyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxane-3,4,5-triol?
The InChIKey is PWQGBBFDEMPNKU-BOCXIVQLSA-N. The full InChI is InChI=1S/C45H60O7/c1-31(18-12-10-11-13-25-40(47)45(8,9)52-44-43(50)42(49)41(48)39(30-46)51-44)21-16-22-32(2)19-14-15-20-33(3)23-17-24-34(4)26-29-38-36(6)28-27-35(5)37(38)7/h10-29,39-44,46-50H,30H2,1-9H3/b11-10+,15-14+,18-12+,22-16+,23-17+,25-13+,29-26+,31-21+,32-19+,33-20+,34-24+/t39-,40+,41-,42+,43-,44+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,10,14,19,23-pentamethyl-25-(2,3,6-trimethylphenyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,10,14,19,23-pentamethyl-25-(2,3,6-trimethylphenyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxane-3,4,5-triol has a molecular weight of 712.97 g/mol, XLogP of 7.70, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,10,14,19,23-pentamethyl-25-(2,3,6-trimethylphenyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 156581229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).