(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(1R,5R)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6,10,14,19,23-hexamethyl-3-(3-methylbut-2-enyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-ol

C50H72O2 — CID 163091163

IUPAC(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(1R,5R)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6,10,14,19,23-hexamethyl-3-(3-methylbut-2-enyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-ol
SMILESCC(C)=CC[C@@H](/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]1C(C)=CC[C@H](C/C=C(\C)CO)C1(C)C)C(C)(C)O
InChIInChI=1S/C50H72O2/c1-38(2)27-32-47(50(12,13)52)34-28-42(6)25-18-24-41(5)23-16-21-39(3)19-14-15-20-40(4)22-17-26-43(7)30-36-48-45(9)31-35-46(49(48,10)11)33-29-44(8)37-51/h14-31,34,36,46-48,51-52H,32-33,35,37H2,1-13H3/b15-14+,21-16+,22-17+,24-18+,34-28+,36-30+,39-19+,40-20+,41-23+,42-25+,43-26+,44-29+/t46-,47-,48+/m0/s1
InChIKeyRCXMORFHIARFMO-OBKLMAIBSA-N
MW705.12 g/mol
LogP13.74
Rot. Bonds18

About (3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(1R,5R)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6,10,14,19,23-hexamethyl-3-(3-methylbut-2-enyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-ol

(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(1R,5R)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6,10,14,19,23-hexamethyl-3-(3-methylbut-2-enyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-ol (PubChem CID 163091163) has the molecular formula C50H72O2 and a molecular weight of 705.12 g/mol. Its IUPAC name is (3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(1R,5R)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6,10,14,19,23-hexamethyl-3-(3-methylbut-2-enyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-ol.

Molecular Properties

Compound Name(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(1R,5R)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6,10,14,19,23-hexamethyl-3-(3-methylbut-2-enyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-ol
PubChem CID163091163
Molecular FormulaC50H72O2
Molecular Weight705.12 g/mol
Exact Mass704.55
IUPAC Name(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(1R,5R)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6,10,14,19,23-hexamethyl-3-(3-methylbut-2-enyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-ol
SMILESCC(C)=CC[C@@H](/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]1C(C)=CC[C@H](C/C=C(\C)CO)C1(C)C)C(C)(C)O
InChIInChI=1S/C50H72O2/c1-38(2)27-32-47(50(12,13)52)34-28-42(6)25-18-24-41(5)23-16-21-39(3)19-14-15-20-40(4)22-17-26-43(7)30-36-48-45(9)31-35-46(49(48,10)11)33-29-44(8)37-51/h14-31,34,36,46-48,51-52H,32-33,35,37H2,1-13H3/b15-14+,21-16+,22-17+,24-18+,34-28+,36-30+,39-19+,40-20+,41-23+,42-25+,43-26+,44-29+/t46-,47-,48+/m0/s1
InChIKeyRCXMORFHIARFMO-OBKLMAIBSA-N
XLogP13.74
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.12
LogP ≤ 513.74
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 (3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(1R,5R)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6,10,14,19,23-hexamethyl-3-(3-methylbut-2-enyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(1R,5R)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6,10,14,19,23-hexamethyl-3-(3-methylbut-2-enyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-ol?
The IUPAC name of (3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(1R,5R)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6,10,14,19,23-hexamethyl-3-(3-methylbut-2-enyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-ol (CID 163091163) is (3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(1R,5R)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6,10,14,19,23-hexamethyl-3-(3-methylbut-2-enyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-ol.
What is the SMILES notation for (3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(1R,5R)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6,10,14,19,23-hexamethyl-3-(3-methylbut-2-enyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-ol?
The canonical SMILES for (3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(1R,5R)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6,10,14,19,23-hexamethyl-3-(3-methylbut-2-enyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-ol is CC(C)=CC[C@@H](/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]1C(C)=CC[C@H](C/C=C(\C)CO)C1(C)C)C(C)(C)O.
What is the InChIKey of (3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(1R,5R)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6,10,14,19,23-hexamethyl-3-(3-methylbut-2-enyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-ol?
The InChIKey is RCXMORFHIARFMO-OBKLMAIBSA-N. The full InChI is InChI=1S/C50H72O2/c1-38(2)27-32-47(50(12,13)52)34-28-42(6)25-18-24-41(5)23-16-21-39(3)19-14-15-20-40(4)22-17-26-43(7)30-36-48-45(9)31-35-46(49(48,10)11)33-29-44(8)37-51/h14-31,34,36,46-48,51-52H,32-33,35,37H2,1-13H3/b15-14+,21-16+,22-17+,24-18+,34-28+,36-30+,39-19+,40-20+,41-23+,42-25+,43-26+,44-29+/t46-,47-,48+/m0/s1.
What are the key properties of (3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(1R,5R)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6,10,14,19,23-hexamethyl-3-(3-methylbut-2-enyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-ol?
(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(1R,5R)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6,10,14,19,23-hexamethyl-3-(3-methylbut-2-enyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-ol has a molecular weight of 705.12 g/mol, XLogP of 13.74, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(1R,5R)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6,10,14,19,23-hexamethyl-3-(3-methylbut-2-enyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-ol is sourced from PubChem (CID 163091163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).