(2R,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-6-methyloxane-3,4,5-triol

C46H66O5 — CID 163057276

IUPAC(2R,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-6-methyloxane-3,4,5-triol
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=C(C)/C=C/CC(C)(C)O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(C)(C)CCC1
InChIInChI=1S/C46H66O5/c1-33(19-12-13-20-34(2)22-16-26-37(5)29-30-40-38(6)28-18-31-45(40,8)9)21-14-23-35(3)24-15-25-36(4)27-17-32-46(10,11)51-44-43(49)42(48)41(47)39(7)50-44/h12-17,19-27,29-30,39,41-44,47-49H,18,28,31-32H2,1-11H3/b13-12+,21-14+,22-16+,24-15+,27-17+,30-29+,33-19+,34-20+,35-23+,36-25+,37-26+/t39-,41-,42+,43+,44+/m0/s1
InChIKeyQLXWCCHBGNMCPE-LGXHBDGYSA-N
MW699.03 g/mol
LogP10.59
Rot. Bonds15

About (2R,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-6-methyloxane-3,4,5-triol

(2R,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 163057276) has the molecular formula C46H66O5 and a molecular weight of 699.03 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID163057276
Molecular FormulaC46H66O5
Molecular Weight699.03 g/mol
Exact Mass698.49
IUPAC Name(2R,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-6-methyloxane-3,4,5-triol
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=C(C)/C=C/CC(C)(C)O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(C)(C)CCC1
InChIInChI=1S/C46H66O5/c1-33(19-12-13-20-34(2)22-16-26-37(5)29-30-40-38(6)28-18-31-45(40,8)9)21-14-23-35(3)24-15-25-36(4)27-17-32-46(10,11)51-44-43(49)42(48)41(47)39(7)50-44/h12-17,19-27,29-30,39,41-44,47-49H,18,28,31-32H2,1-11H3/b13-12+,21-14+,22-16+,24-15+,27-17+,30-29+,33-19+,34-20+,35-23+,36-25+,37-26+/t39-,41-,42+,43+,44+/m0/s1
InChIKeyQLXWCCHBGNMCPE-LGXHBDGYSA-N
XLogP10.59
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.03
LogP ≤ 510.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-6-methyloxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-6-methyloxane-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-6-methyloxane-3,4,5-triol (CID 163057276) is (2R,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-6-methyloxane-3,4,5-triol 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=C(C)/C=C/CC(C)(C)O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(C)(C)CCC1.
What is the InChIKey of (2R,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-6-methyloxane-3,4,5-triol?
The InChIKey is QLXWCCHBGNMCPE-LGXHBDGYSA-N. The full InChI is InChI=1S/C46H66O5/c1-33(19-12-13-20-34(2)22-16-26-37(5)29-30-40-38(6)28-18-31-45(40,8)9)21-14-23-35(3)24-15-25-36(4)27-17-32-46(10,11)51-44-43(49)42(48)41(47)39(7)50-44/h12-17,19-27,29-30,39,41-44,47-49H,18,28,31-32H2,1-11H3/b13-12+,21-14+,22-16+,24-15+,27-17+,30-29+,33-19+,34-20+,35-23+,36-25+,37-26+/t39-,41-,42+,43+,44+/m0/s1.
What are the key properties of (2R,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-6-methyloxane-3,4,5-triol?
(2R,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 699.03 g/mol, XLogP of 10.59, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 163057276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).