(3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-6,8,10,12,14,16,18,20,22,24-decaene-2,3-diol

C40H58O3 — CID 177446213

IUPAC(3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-6,8,10,12,14,16,18,20,22,24-decaene-2,3-diol
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)CC[C@@H](O)C(C)(C)O)C(C)(C)C[C@H](O)C1
InChIInChI=1S/C40H58O3/c1-30(18-13-20-32(3)21-15-23-34(5)25-27-38(42)40(9,10)43)16-11-12-17-31(2)19-14-22-33(4)24-26-37-35(6)28-36(41)29-39(37,7)8/h11-24,26,36,38,41-43H,25,27-29H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,30-16+,31-17+,32-20+,33-22+,34-23+/t36-,38-/m1/s1
InChIKeyNGGXPGHTENKINM-YRGAUBJWSA-N
MW586.90 g/mol
LogP9.91
Rot. Bonds14

About (3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-6,8,10,12,14,16,18,20,22,24-decaene-2,3-diol

(3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-6,8,10,12,14,16,18,20,22,24-decaene-2,3-diol (PubChem CID 177446213) has the molecular formula C40H58O3 and a molecular weight of 586.90 g/mol. Its IUPAC name is (3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-6,8,10,12,14,16,18,20,22,24-decaene-2,3-diol.

Molecular Properties

Compound Name(3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-6,8,10,12,14,16,18,20,22,24-decaene-2,3-diol
PubChem CID177446213
Molecular FormulaC40H58O3
Molecular Weight586.90 g/mol
Exact Mass586.44
IUPAC Name(3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-6,8,10,12,14,16,18,20,22,24-decaene-2,3-diol
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)CC[C@@H](O)C(C)(C)O)C(C)(C)C[C@H](O)C1
InChIInChI=1S/C40H58O3/c1-30(18-13-20-32(3)21-15-23-34(5)25-27-38(42)40(9,10)43)16-11-12-17-31(2)19-14-22-33(4)24-26-37-35(6)28-36(41)29-39(37,7)8/h11-24,26,36,38,41-43H,25,27-29H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,30-16+,31-17+,32-20+,33-22+,34-23+/t36-,38-/m1/s1
InChIKeyNGGXPGHTENKINM-YRGAUBJWSA-N
XLogP9.91
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.90
LogP ≤ 59.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-6,8,10,12,14,16,18,20,22,24-decaene-2,3-diol with MolForge

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Related Compounds

4-(24-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl)-3,5,5-trimethylcyclohex-3-en-1-ol
CID 73229462
(1R)-4-[(1E,3Z,5E,7Z,9E,11Z,13E,15Z,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 21159705
4-[(1E,3Z,5E,7E,9E,11Z)-13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 131751907
4-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl)-3,5,5-trimethylcyclohex-3-en-1-ol
CID 155908461
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19Z,21Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 101480823
ethene;4-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 157488315
4-[23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 163116261
4-[(4E,6E,8E,10E,12E,14E,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 172690143
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19R)-3,7,12,16,19,20,20-heptamethyldocosa-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 130265978
13-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal
CID 72745545
(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,4,6,6-tetramethylcyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol
CID 58776156
(2E,4E,6E,8Z)-9-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal
CID 124934186

Frequently Asked Questions

What is the IUPAC name of (3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-6,8,10,12,14,16,18,20,22,24-decaene-2,3-diol?
The IUPAC name of (3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-6,8,10,12,14,16,18,20,22,24-decaene-2,3-diol (CID 177446213) is (3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-6,8,10,12,14,16,18,20,22,24-decaene-2,3-diol.
What is the SMILES notation for (3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-6,8,10,12,14,16,18,20,22,24-decaene-2,3-diol?
The canonical SMILES for (3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-6,8,10,12,14,16,18,20,22,24-decaene-2,3-diol 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)CC[C@@H](O)C(C)(C)O)C(C)(C)C[C@H](O)C1.
What is the InChIKey of (3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-6,8,10,12,14,16,18,20,22,24-decaene-2,3-diol?
The InChIKey is NGGXPGHTENKINM-YRGAUBJWSA-N. The full InChI is InChI=1S/C40H58O3/c1-30(18-13-20-32(3)21-15-23-34(5)25-27-38(42)40(9,10)43)16-11-12-17-31(2)19-14-22-33(4)24-26-37-35(6)28-36(41)29-39(37,7)8/h11-24,26,36,38,41-43H,25,27-29H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,30-16+,31-17+,32-20+,33-22+,34-23+/t36-,38-/m1/s1.
What are the key properties of (3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-6,8,10,12,14,16,18,20,22,24-decaene-2,3-diol?
(3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-6,8,10,12,14,16,18,20,22,24-decaene-2,3-diol has a molecular weight of 586.90 g/mol, XLogP of 9.91, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-6,8,10,12,14,16,18,20,22,24-decaene-2,3-diol is sourced from PubChem (CID 177446213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).