(Z)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-N-(2-ethoxyethyl)-2-methylbut-2-enamide

C42H55NO8 — CID 138911304

IUPAC(Z)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-N-(2-ethoxyethyl)-2-methylbut-2-enamide
SMILESCCOCCNC(=O)/C(C)=C\C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)c(C/C=C(\C)CCC=C(C)C)c(O)c(CC=C(C)C)c5O[C@]431)C2=O
InChIInChI=1S/C42H55NO8/c1-10-49-21-20-43-39(48)27(7)18-19-41-38(47)28-22-31-36(46)33-35(45)29(17-15-26(6)13-11-12-24(2)3)34(44)30(16-14-25(4)5)37(33)50-42(31,41)32(23-28)40(8,9)51-41/h12,14-15,18,22,28,32,44-45H,10-11,13,16-17,19-21,23H2,1-9H3,(H,43,48)/b26-15+,27-18-/t28-,32+,41+,42-/m1/s1
InChIKeyHJJVIXXMFVHPER-PTQVRNBOSA-N
MW701.90 g/mol
LogP7.34
Rot. Bonds14

About (Z)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-N-(2-ethoxyethyl)-2-methylbut-2-enamide

(Z)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-N-(2-ethoxyethyl)-2-methylbut-2-enamide (PubChem CID 138911304) has the molecular formula C42H55NO8 and a molecular weight of 701.90 g/mol. Its IUPAC name is (Z)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-N-(2-ethoxyethyl)-2-methylbut-2-enamide.

Molecular Properties

Compound Name(Z)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-N-(2-ethoxyethyl)-2-methylbut-2-enamide
PubChem CID138911304
Molecular FormulaC42H55NO8
Molecular Weight701.90 g/mol
Exact Mass701.39
IUPAC Name(Z)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-N-(2-ethoxyethyl)-2-methylbut-2-enamide
SMILESCCOCCNC(=O)/C(C)=C\C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)c(C/C=C(\C)CCC=C(C)C)c(O)c(CC=C(C)C)c5O[C@]431)C2=O
InChIInChI=1S/C42H55NO8/c1-10-49-21-20-43-39(48)27(7)18-19-41-38(47)28-22-31-36(46)33-35(45)29(17-15-26(6)13-11-12-24(2)3)34(44)30(16-14-25(4)5)37(33)50-42(31,41)32(23-28)40(8,9)51-41/h12,14-15,18,22,28,32,44-45H,10-11,13,16-17,19-21,23H2,1-9H3,(H,43,48)/b26-15+,27-18-/t28-,32+,41+,42-/m1/s1
InChIKeyHJJVIXXMFVHPER-PTQVRNBOSA-N
XLogP7.34
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.90
LogP ≤ 57.34
H-Bond Donors ≤ 53
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-N-(2-ethoxyethyl)-2-methylbut-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-N-(2-ethoxyethyl)-2-methylbut-2-enamide?
The IUPAC name of (Z)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-N-(2-ethoxyethyl)-2-methylbut-2-enamide (CID 138911304) is (Z)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-N-(2-ethoxyethyl)-2-methylbut-2-enamide.
What is the SMILES notation for (Z)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-N-(2-ethoxyethyl)-2-methylbut-2-enamide?
The canonical SMILES for (Z)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-N-(2-ethoxyethyl)-2-methylbut-2-enamide is CCOCCNC(=O)/C(C)=C\C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)c(C/C=C(\C)CCC=C(C)C)c(O)c(CC=C(C)C)c5O[C@]431)C2=O.
What is the InChIKey of (Z)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-N-(2-ethoxyethyl)-2-methylbut-2-enamide?
The InChIKey is HJJVIXXMFVHPER-PTQVRNBOSA-N. The full InChI is InChI=1S/C42H55NO8/c1-10-49-21-20-43-39(48)27(7)18-19-41-38(47)28-22-31-36(46)33-35(45)29(17-15-26(6)13-11-12-24(2)3)34(44)30(16-14-25(4)5)37(33)50-42(31,41)32(23-28)40(8,9)51-41/h12,14-15,18,22,28,32,44-45H,10-11,13,16-17,19-21,23H2,1-9H3,(H,43,48)/b26-15+,27-18-/t28-,32+,41+,42-/m1/s1.
What are the key properties of (Z)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-N-(2-ethoxyethyl)-2-methylbut-2-enamide?
(Z)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-N-(2-ethoxyethyl)-2-methylbut-2-enamide has a molecular weight of 701.90 g/mol, XLogP of 7.34, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-N-(2-ethoxyethyl)-2-methylbut-2-enamide is sourced from PubChem (CID 138911304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).