(1S,3R,5S,7S,8S,10R,12S,13S,15R,18S,20R,21R,24R)-8-[(3E,5E)-7,7-dimethoxy-4,5-dimethylhepta-3,5-dienyl]-20-[(3Z)-hexa-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

C41H66O9 — CID 11239456

IUPAC(1S,3R,5S,7S,8S,10R,12S,13S,15R,18S,20R,21R,24R)-8-[(3E,5E)-7,7-dimethoxy-4,5-dimethylhepta-3,5-dienyl]-20-[(3Z)-hexa-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
SMILESC=C/C=C\CC[C@H]1O[C@H]2CC[C@@]3(C)O[C@H]4[C@@H](O)C[C@@]5(C)O[C@@H](CC/C=C(C)/C(C)=C/C(OC)OC)[C@@H](C)C[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2CC[C@@]1(C)O
InChIInChI=1S/C41H66O9/c1-10-11-12-13-17-34-39(5,43)20-18-31-32(46-34)19-21-40(6)36(47-31)24-33-38(50-40)29(42)25-41(7)35(48-33)22-28(4)30(49-41)16-14-15-26(2)27(3)23-37(44-8)45-9/h10-12,15,23,28-38,42-43H,1,13-14,16-22,24-25H2,2-9H3/b12-11-,26-15+,27-23+/t28-,29-,30-,31+,32-,33+,34+,35-,36-,38-,39+,40+,41+/m0/s1
InChIKeyHRNWVGKQBDQUKC-FCSBDKPNSA-N
MW702.97 g/mol
LogP6.90
Rot. Bonds11

About (1S,3R,5S,7S,8S,10R,12S,13S,15R,18S,20R,21R,24R)-8-[(3E,5E)-7,7-dimethoxy-4,5-dimethylhepta-3,5-dienyl]-20-[(3Z)-hexa-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

(1S,3R,5S,7S,8S,10R,12S,13S,15R,18S,20R,21R,24R)-8-[(3E,5E)-7,7-dimethoxy-4,5-dimethylhepta-3,5-dienyl]-20-[(3Z)-hexa-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 (PubChem CID 11239456) has the molecular formula C41H66O9 and a molecular weight of 702.97 g/mol. Its IUPAC name is (1S,3R,5S,7S,8S,10R,12S,13S,15R,18S,20R,21R,24R)-8-[(3E,5E)-7,7-dimethoxy-4,5-dimethylhepta-3,5-dienyl]-20-[(3Z)-hexa-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.

Molecular Properties

Compound Name(1S,3R,5S,7S,8S,10R,12S,13S,15R,18S,20R,21R,24R)-8-[(3E,5E)-7,7-dimethoxy-4,5-dimethylhepta-3,5-dienyl]-20-[(3Z)-hexa-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
PubChem CID11239456
Molecular FormulaC41H66O9
Molecular Weight702.97 g/mol
Exact Mass702.47
IUPAC Name(1S,3R,5S,7S,8S,10R,12S,13S,15R,18S,20R,21R,24R)-8-[(3E,5E)-7,7-dimethoxy-4,5-dimethylhepta-3,5-dienyl]-20-[(3Z)-hexa-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
SMILESC=C/C=C\CC[C@H]1O[C@H]2CC[C@@]3(C)O[C@H]4[C@@H](O)C[C@@]5(C)O[C@@H](CC/C=C(C)/C(C)=C/C(OC)OC)[C@@H](C)C[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2CC[C@@]1(C)O
InChIInChI=1S/C41H66O9/c1-10-11-12-13-17-34-39(5,43)20-18-31-32(46-34)19-21-40(6)36(47-31)24-33-38(50-40)29(42)25-41(7)35(48-33)22-28(4)30(49-41)16-14-15-26(2)27(3)23-37(44-8)45-9/h10-12,15,23,28-38,42-43H,1,13-14,16-22,24-25H2,2-9H3/b12-11-,26-15+,27-23+/t28-,29-,30-,31+,32-,33+,34+,35-,36-,38-,39+,40+,41+/m0/s1
InChIKeyHRNWVGKQBDQUKC-FCSBDKPNSA-N
XLogP6.90
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.97
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1S,3R,5S,7S,8S,10R,12S,13S,15R,18S,20R,21R,24R)-8-[(3E,5E)-7,7-dimethoxy-4,5-dimethylhepta-3,5-dienyl]-20-[(3Z)-hexa-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,7S,8S,10R,12S,13S,15R,18S,20R,21R,24R)-8-[(3E,5E)-7,7-dimethoxy-4,5-dimethylhepta-3,5-dienyl]-20-[(3Z)-hexa-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?
The IUPAC name of (1S,3R,5S,7S,8S,10R,12S,13S,15R,18S,20R,21R,24R)-8-[(3E,5E)-7,7-dimethoxy-4,5-dimethylhepta-3,5-dienyl]-20-[(3Z)-hexa-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 (CID 11239456) is (1S,3R,5S,7S,8S,10R,12S,13S,15R,18S,20R,21R,24R)-8-[(3E,5E)-7,7-dimethoxy-4,5-dimethylhepta-3,5-dienyl]-20-[(3Z)-hexa-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.
What is the SMILES notation for (1S,3R,5S,7S,8S,10R,12S,13S,15R,18S,20R,21R,24R)-8-[(3E,5E)-7,7-dimethoxy-4,5-dimethylhepta-3,5-dienyl]-20-[(3Z)-hexa-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?
The canonical SMILES for (1S,3R,5S,7S,8S,10R,12S,13S,15R,18S,20R,21R,24R)-8-[(3E,5E)-7,7-dimethoxy-4,5-dimethylhepta-3,5-dienyl]-20-[(3Z)-hexa-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 is C=C/C=C\CC[C@H]1O[C@H]2CC[C@@]3(C)O[C@H]4[C@@H](O)C[C@@]5(C)O[C@@H](CC/C=C(C)/C(C)=C/C(OC)OC)[C@@H](C)C[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2CC[C@@]1(C)O.
What is the InChIKey of (1S,3R,5S,7S,8S,10R,12S,13S,15R,18S,20R,21R,24R)-8-[(3E,5E)-7,7-dimethoxy-4,5-dimethylhepta-3,5-dienyl]-20-[(3Z)-hexa-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?
The InChIKey is HRNWVGKQBDQUKC-FCSBDKPNSA-N. The full InChI is InChI=1S/C41H66O9/c1-10-11-12-13-17-34-39(5,43)20-18-31-32(46-34)19-21-40(6)36(47-31)24-33-38(50-40)29(42)25-41(7)35(48-33)22-28(4)30(49-41)16-14-15-26(2)27(3)23-37(44-8)45-9/h10-12,15,23,28-38,42-43H,1,13-14,16-22,24-25H2,2-9H3/b12-11-,26-15+,27-23+/t28-,29-,30-,31+,32-,33+,34+,35-,36-,38-,39+,40+,41+/m0/s1.
What are the key properties of (1S,3R,5S,7S,8S,10R,12S,13S,15R,18S,20R,21R,24R)-8-[(3E,5E)-7,7-dimethoxy-4,5-dimethylhepta-3,5-dienyl]-20-[(3Z)-hexa-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?
(1S,3R,5S,7S,8S,10R,12S,13S,15R,18S,20R,21R,24R)-8-[(3E,5E)-7,7-dimethoxy-4,5-dimethylhepta-3,5-dienyl]-20-[(3Z)-hexa-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 has a molecular weight of 702.97 g/mol, XLogP of 6.90, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,7S,8S,10R,12S,13S,15R,18S,20R,21R,24R)-8-[(3E,5E)-7,7-dimethoxy-4,5-dimethylhepta-3,5-dienyl]-20-[(3Z)-hexa-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 is sourced from PubChem (CID 11239456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).