(8S,10R,13S,15R,18S,20R,21R)-20-[(3Z)-hexa-3,5-dienyl]-8-[(3E,5E)-7-hydroxy-4,5-dimethylhepta-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol;methane

C40H66O8 — CID 160865584

IUPAC(8S,10R,13S,15R,18S,20R,21R)-20-[(3Z)-hexa-3,5-dienyl]-8-[(3E,5E)-7-hydroxy-4,5-dimethylhepta-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol;methane
SMILESC.C=C/C=C\CC[C@H]1O[C@H]2CC[C@@]3(C)O[C@H]4C(O)C[C@@]5(C)O[C@@H](CC/C=C(C)/C(C)=C/CO)C(C)CC5OC4CC3OC2CC[C@@]1(C)O
InChIInChI=1S/C39H62O8.CH4/c1-8-9-10-11-15-33-37(5,42)19-16-30-31(43-33)17-20-38(6)35(44-30)23-32-36(47-38)28(41)24-39(7)34(45-32)22-27(4)29(46-39)14-12-13-25(2)26(3)18-21-40;/h8-10,13,18,27-36,40-42H,1,11-12,14-17,19-24H2,2-7H3;1H4/b10-9-,25-13+,26-18+;/t27?,28?,29-,30?,31-,32?,33+,34?,35?,36-,37+,38+,39+;/m0./s1
InChIKeySLBOJXGYTUDZAK-QUHLNZRDSA-N
MW674.96 g/mol
LogP6.91
Rot. Bonds9

About (8S,10R,13S,15R,18S,20R,21R)-20-[(3Z)-hexa-3,5-dienyl]-8-[(3E,5E)-7-hydroxy-4,5-dimethylhepta-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol;methane

(8S,10R,13S,15R,18S,20R,21R)-20-[(3Z)-hexa-3,5-dienyl]-8-[(3E,5E)-7-hydroxy-4,5-dimethylhepta-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol;methane (PubChem CID 160865584) has the molecular formula C40H66O8 and a molecular weight of 674.96 g/mol. Its IUPAC name is (8S,10R,13S,15R,18S,20R,21R)-20-[(3Z)-hexa-3,5-dienyl]-8-[(3E,5E)-7-hydroxy-4,5-dimethylhepta-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol;methane.

Molecular Properties

Compound Name(8S,10R,13S,15R,18S,20R,21R)-20-[(3Z)-hexa-3,5-dienyl]-8-[(3E,5E)-7-hydroxy-4,5-dimethylhepta-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol;methane
PubChem CID160865584
Molecular FormulaC40H66O8
Molecular Weight674.96 g/mol
Exact Mass674.48
IUPAC Name(8S,10R,13S,15R,18S,20R,21R)-20-[(3Z)-hexa-3,5-dienyl]-8-[(3E,5E)-7-hydroxy-4,5-dimethylhepta-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol;methane
SMILESC.C=C/C=C\CC[C@H]1O[C@H]2CC[C@@]3(C)O[C@H]4C(O)C[C@@]5(C)O[C@@H](CC/C=C(C)/C(C)=C/CO)C(C)CC5OC4CC3OC2CC[C@@]1(C)O
InChIInChI=1S/C39H62O8.CH4/c1-8-9-10-11-15-33-37(5,42)19-16-30-31(43-33)17-20-38(6)35(44-30)23-32-36(47-38)28(41)24-39(7)34(45-32)22-27(4)29(46-39)14-12-13-25(2)26(3)18-21-40;/h8-10,13,18,27-36,40-42H,1,11-12,14-17,19-24H2,2-7H3;1H4/b10-9-,25-13+,26-18+;/t27?,28?,29-,30?,31-,32?,33+,34?,35?,36-,37+,38+,39+;/m0./s1
InChIKeySLBOJXGYTUDZAK-QUHLNZRDSA-N
XLogP6.91
TPSA106.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.96
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (8S,10R,13S,15R,18S,20R,21R)-20-[(3Z)-hexa-3,5-dienyl]-8-[(3E,5E)-7-hydroxy-4,5-dimethylhepta-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,10R,13S,15R,18S,20R,21R)-20-[(3Z)-hexa-3,5-dienyl]-8-[(3E,5E)-7-hydroxy-4,5-dimethylhepta-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol;methane?
The IUPAC name of (8S,10R,13S,15R,18S,20R,21R)-20-[(3Z)-hexa-3,5-dienyl]-8-[(3E,5E)-7-hydroxy-4,5-dimethylhepta-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol;methane (CID 160865584) is (8S,10R,13S,15R,18S,20R,21R)-20-[(3Z)-hexa-3,5-dienyl]-8-[(3E,5E)-7-hydroxy-4,5-dimethylhepta-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol;methane.
What is the SMILES notation for (8S,10R,13S,15R,18S,20R,21R)-20-[(3Z)-hexa-3,5-dienyl]-8-[(3E,5E)-7-hydroxy-4,5-dimethylhepta-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol;methane?
The canonical SMILES for (8S,10R,13S,15R,18S,20R,21R)-20-[(3Z)-hexa-3,5-dienyl]-8-[(3E,5E)-7-hydroxy-4,5-dimethylhepta-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol;methane is C.C=C/C=C\CC[C@H]1O[C@H]2CC[C@@]3(C)O[C@H]4C(O)C[C@@]5(C)O[C@@H](CC/C=C(C)/C(C)=C/CO)C(C)CC5OC4CC3OC2CC[C@@]1(C)O.
What is the InChIKey of (8S,10R,13S,15R,18S,20R,21R)-20-[(3Z)-hexa-3,5-dienyl]-8-[(3E,5E)-7-hydroxy-4,5-dimethylhepta-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol;methane?
The InChIKey is SLBOJXGYTUDZAK-QUHLNZRDSA-N. The full InChI is InChI=1S/C39H62O8.CH4/c1-8-9-10-11-15-33-37(5,42)19-16-30-31(43-33)17-20-38(6)35(44-30)23-32-36(47-38)28(41)24-39(7)34(45-32)22-27(4)29(46-39)14-12-13-25(2)26(3)18-21-40;/h8-10,13,18,27-36,40-42H,1,11-12,14-17,19-24H2,2-7H3;1H4/b10-9-,25-13+,26-18+;/t27?,28?,29-,30?,31-,32?,33+,34?,35?,36-,37+,38+,39+;/m0./s1.
What are the key properties of (8S,10R,13S,15R,18S,20R,21R)-20-[(3Z)-hexa-3,5-dienyl]-8-[(3E,5E)-7-hydroxy-4,5-dimethylhepta-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol;methane?
(8S,10R,13S,15R,18S,20R,21R)-20-[(3Z)-hexa-3,5-dienyl]-8-[(3E,5E)-7-hydroxy-4,5-dimethylhepta-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol;methane has a molecular weight of 674.96 g/mol, XLogP of 6.91, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10R,13S,15R,18S,20R,21R)-20-[(3Z)-hexa-3,5-dienyl]-8-[(3E,5E)-7-hydroxy-4,5-dimethylhepta-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol;methane is sourced from PubChem (CID 160865584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).