5-[5-heptan-2-yl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-2-[16-(hydroxymethyl)-2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-5-yl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol

C53H68O8 — CID 162828255

IUPAC5-[5-heptan-2-yl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-2-[16-(hydroxymethyl)-2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-5-yl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
SMILESCCCCCC(C)C1CC(C2Cc3cc(O)c(CC(C)C)cc3-c3c(OC)cc4c(c32)CC(O)C(c2ccc3c(c2)OC2CC(CO)CCC2CC#CO3)O4)C=CC1CCO
InChIInChI=1S/C53H68O8/c1-6-7-8-10-32(4)40-23-36(15-14-34(40)18-19-54)41-24-38-26-44(56)39(21-31(2)3)25-42(38)52-50(58-5)29-48-43(51(41)52)28-45(57)53(61-48)37-16-17-46-49(27-37)60-47-22-33(30-55)12-13-35(47)11-9-20-59-46/h14-17,25-27,29,31-36,40-41,45,47,53-57H,6-8,10-13,18-19,21-24,28,30H2,1-5H3
InChIKeyHVPGYJFJPFYIKV-UHFFFAOYSA-N
MW833.12 g/mol
LogP10.25
Rot. Bonds13

About 5-[5-heptan-2-yl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-2-[16-(hydroxymethyl)-2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-5-yl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol

5-[5-heptan-2-yl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-2-[16-(hydroxymethyl)-2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-5-yl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol (PubChem CID 162828255) has the molecular formula C53H68O8 and a molecular weight of 833.12 g/mol. Its IUPAC name is 5-[5-heptan-2-yl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-2-[16-(hydroxymethyl)-2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-5-yl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol.

Molecular Properties

Compound Name5-[5-heptan-2-yl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-2-[16-(hydroxymethyl)-2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-5-yl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
PubChem CID162828255
Molecular FormulaC53H68O8
Molecular Weight833.12 g/mol
Exact Mass832.49
IUPAC Name5-[5-heptan-2-yl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-2-[16-(hydroxymethyl)-2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-5-yl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
SMILESCCCCCC(C)C1CC(C2Cc3cc(O)c(CC(C)C)cc3-c3c(OC)cc4c(c32)CC(O)C(c2ccc3c(c2)OC2CC(CO)CCC2CC#CO3)O4)C=CC1CCO
InChIInChI=1S/C53H68O8/c1-6-7-8-10-32(4)40-23-36(15-14-34(40)18-19-54)41-24-38-26-44(56)39(21-31(2)3)25-42(38)52-50(58-5)29-48-43(51(41)52)28-45(57)53(61-48)37-16-17-46-49(27-37)60-47-22-33(30-55)12-13-35(47)11-9-20-59-46/h14-17,25-27,29,31-36,40-41,45,47,53-57H,6-8,10-13,18-19,21-24,28,30H2,1-5H3
InChIKeyHVPGYJFJPFYIKV-UHFFFAOYSA-N
XLogP10.25
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.12
LogP ≤ 510.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-heptan-2-yl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-2-[16-(hydroxymethyl)-2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-5-yl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
The IUPAC name of 5-[5-heptan-2-yl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-2-[16-(hydroxymethyl)-2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-5-yl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol (CID 162828255) is 5-[5-heptan-2-yl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-2-[16-(hydroxymethyl)-2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-5-yl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol.
What is the SMILES notation for 5-[5-heptan-2-yl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-2-[16-(hydroxymethyl)-2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-5-yl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
The canonical SMILES for 5-[5-heptan-2-yl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-2-[16-(hydroxymethyl)-2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-5-yl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol is CCCCCC(C)C1CC(C2Cc3cc(O)c(CC(C)C)cc3-c3c(OC)cc4c(c32)CC(O)C(c2ccc3c(c2)OC2CC(CO)CCC2CC#CO3)O4)C=CC1CCO.
What is the InChIKey of 5-[5-heptan-2-yl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-2-[16-(hydroxymethyl)-2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-5-yl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
The InChIKey is HVPGYJFJPFYIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H68O8/c1-6-7-8-10-32(4)40-23-36(15-14-34(40)18-19-54)41-24-38-26-44(56)39(21-31(2)3)25-42(38)52-50(58-5)29-48-43(51(41)52)28-45(57)53(61-48)37-16-17-46-49(27-37)60-47-22-33(30-55)12-13-35(47)11-9-20-59-46/h14-17,25-27,29,31-36,40-41,45,47,53-57H,6-8,10-13,18-19,21-24,28,30H2,1-5H3.
What are the key properties of 5-[5-heptan-2-yl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-2-[16-(hydroxymethyl)-2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-5-yl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
5-[5-heptan-2-yl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-2-[16-(hydroxymethyl)-2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-5-yl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol has a molecular weight of 833.12 g/mol, XLogP of 10.25, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-heptan-2-yl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-2-[16-(hydroxymethyl)-2,9-dioxatricyclo[11.4.0.03,8]heptadeca-3(8),4,6-trien-10-yn-5-yl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol is sourced from PubChem (CID 162828255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).