(2S,3R,4S,5S,6R)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-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-(hydroxymethyl)oxane-3,4,5-triol

C46H66O7 — CID 102479576

IUPAC(2S,3R,4S,5S,6R)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-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-(hydroxymethyl)oxane-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/[C@H](O)C(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1
InChIInChI=1S/C46H66O7/c1-32(17-11-12-18-33(2)20-14-23-35(4)26-28-38-37(6)25-16-30-45(38,7)8)19-13-21-34(3)22-15-24-36(5)27-29-40(48)46(9,10)53-44-43(51)42(50)41(49)39(31-47)52-44/h11-15,17-24,26-29,39-44,47-51H,16,25,30-31H2,1-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,29-27+,32-17+,33-18+,34-21+,35-23+,36-24+/t39-,40+,41-,42+,43-,44+/m1/s1
InChIKeyRSHFXVVRRRVVNQ-BMLPFIPESA-N
MW731.03 g/mol
LogP8.54
Rot. Bonds16

About (2S,3R,4S,5S,6R)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-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-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-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-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 102479576) has the molecular formula C46H66O7 and a molecular weight of 731.03 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-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-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-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-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID102479576
Molecular FormulaC46H66O7
Molecular Weight731.03 g/mol
Exact Mass730.48
IUPAC Name(2S,3R,4S,5S,6R)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-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-(hydroxymethyl)oxane-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/[C@H](O)C(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1
InChIInChI=1S/C46H66O7/c1-32(17-11-12-18-33(2)20-14-23-35(4)26-28-38-37(6)25-16-30-45(38,7)8)19-13-21-34(3)22-15-24-36(5)27-29-40(48)46(9,10)53-44-43(51)42(50)41(49)39(31-47)52-44/h11-15,17-24,26-29,39-44,47-51H,16,25,30-31H2,1-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,29-27+,32-17+,33-18+,34-21+,35-23+,36-24+/t39-,40+,41-,42+,43-,44+/m1/s1
InChIKeyRSHFXVVRRRVVNQ-BMLPFIPESA-N
XLogP8.54
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.03
LogP ≤ 58.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5S,6R)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-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-(hydroxymethyl)oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-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-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-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-(hydroxymethyl)oxane-3,4,5-triol (CID 102479576) is (2S,3R,4S,5S,6R)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-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-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-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-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-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-(hydroxymethyl)oxane-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/[C@H](O)C(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-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-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is RSHFXVVRRRVVNQ-BMLPFIPESA-N. The full InChI is InChI=1S/C46H66O7/c1-32(17-11-12-18-33(2)20-14-23-35(4)26-28-38-37(6)25-16-30-45(38,7)8)19-13-21-34(3)22-15-24-36(5)27-29-40(48)46(9,10)53-44-43(51)42(50)41(49)39(31-47)52-44/h11-15,17-24,26-29,39-44,47-51H,16,25,30-31H2,1-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,29-27+,32-17+,33-18+,34-21+,35-23+,36-24+/t39-,40+,41-,42+,43-,44+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-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-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-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-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 731.03 g/mol, XLogP of 8.54, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-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-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 102479576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).