(3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30R)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-enyl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol

C50H76O2 — CID 11007025

IUPAC(3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30R)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-enyl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol
SMILESCC(C)=CC[C@@H](CC/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@H](CC=C(C)C)C(C)(C)O)C(C)(C)O
InChIInChI=1S/C50H76O2/c1-39(2)31-35-47(49(11,12)51)37-33-45(9)29-19-27-43(7)25-17-23-41(5)21-15-16-22-42(6)24-18-26-44(8)28-20-30-46(10)34-38-48(50(13,14)52)36-32-40(3)4/h15-32,47-48,51-52H,33-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,41-21+,42-22+,43-25+,44-26+,45-29+,46-30+/t47-,48-/m0/s1
InChIKeyYDHWOAQKEXVUAU-DRYHAIIPSA-N
MW709.16 g/mol
LogP14.49
Rot. Bonds22

About (3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30R)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-enyl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol

(3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30R)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-enyl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol (PubChem CID 11007025) has the molecular formula C50H76O2 and a molecular weight of 709.16 g/mol. Its IUPAC name is (3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30R)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-enyl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol.

Molecular Properties

Compound Name(3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30R)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-enyl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol
PubChem CID11007025
Molecular FormulaC50H76O2
Molecular Weight709.16 g/mol
Exact Mass708.58
IUPAC Name(3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30R)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-enyl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol
SMILESCC(C)=CC[C@@H](CC/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@H](CC=C(C)C)C(C)(C)O)C(C)(C)O
InChIInChI=1S/C50H76O2/c1-39(2)31-35-47(49(11,12)51)37-33-45(9)29-19-27-43(7)25-17-23-41(5)21-15-16-22-42(6)24-18-26-44(8)28-20-30-46(10)34-38-48(50(13,14)52)36-32-40(3)4/h15-32,47-48,51-52H,33-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,41-21+,42-22+,43-25+,44-26+,45-29+,46-30+/t47-,48-/m0/s1
InChIKeyYDHWOAQKEXVUAU-DRYHAIIPSA-N
XLogP14.49
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.16
LogP ≤ 514.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30R)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-enyl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30R)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-enyl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol?
The IUPAC name of (3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30R)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-enyl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol (CID 11007025) is (3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30R)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-enyl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol.
What is the SMILES notation for (3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30R)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-enyl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol?
The canonical SMILES for (3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30R)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-enyl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol is CC(C)=CC[C@@H](CC/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@H](CC=C(C)C)C(C)(C)O)C(C)(C)O.
What is the InChIKey of (3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30R)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-enyl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol?
The InChIKey is YDHWOAQKEXVUAU-DRYHAIIPSA-N. The full InChI is InChI=1S/C50H76O2/c1-39(2)31-35-47(49(11,12)51)37-33-45(9)29-19-27-43(7)25-17-23-41(5)21-15-16-22-42(6)24-18-26-44(8)28-20-30-46(10)34-38-48(50(13,14)52)36-32-40(3)4/h15-32,47-48,51-52H,33-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,41-21+,42-22+,43-25+,44-26+,45-29+,46-30+/t47-,48-/m0/s1.
What are the key properties of (3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30R)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-enyl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol?
(3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30R)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-enyl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol has a molecular weight of 709.16 g/mol, XLogP of 14.49, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30R)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-enyl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol is sourced from PubChem (CID 11007025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).