2-[[(1R,2R,5S,10S,11S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-12-methylidene-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-5-yl]methyl]isoindole-1,3-dione

C40H52N2O3 — CID 89143293

IUPAC2-[[(1R,2R,5S,10S,11S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-12-methylidene-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-5-yl]methyl]isoindole-1,3-dione
SMILESC=C1C[C@@H]2[C@@]3(C)Cc4cnoc4C(C)(C)[C@@H]3CC[C@@]2(C)[C@]2(C)CC[C@@]3(CN4C(=O)c5ccccc5C4=O)CCC(C)(C)C[C@H]3[C@@H]12
InChIInChI=1S/C40H52N2O3/c1-24-19-30-37(6)20-25-22-41-45-32(25)36(4,5)29(37)13-14-38(30,7)39(8)16-18-40(17-15-35(2,3)21-28(40)31(24)39)23-42-33(43)26-11-9-10-12-27(26)34(42)44/h9-12,22,28-31H,1,13-21,23H2,2-8H3/t28-,29-,30+,31+,37-,38+,39+,40+/m0/s1
InChIKeyPNXLMZXONNTUPP-BATLQCFGSA-N
MW608.87 g/mol
LogP9.03
Rot. Bonds2

About 2-[[(1R,2R,5S,10S,11S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-12-methylidene-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-5-yl]methyl]isoindole-1,3-dione

2-[[(1R,2R,5S,10S,11S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-12-methylidene-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-5-yl]methyl]isoindole-1,3-dione (PubChem CID 89143293) has the molecular formula C40H52N2O3 and a molecular weight of 608.87 g/mol. Its IUPAC name is 2-[[(1R,2R,5S,10S,11S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-12-methylidene-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-5-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(1R,2R,5S,10S,11S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-12-methylidene-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-5-yl]methyl]isoindole-1,3-dione
PubChem CID89143293
Molecular FormulaC40H52N2O3
Molecular Weight608.87 g/mol
Exact Mass608.40
IUPAC Name2-[[(1R,2R,5S,10S,11S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-12-methylidene-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-5-yl]methyl]isoindole-1,3-dione
SMILESC=C1C[C@@H]2[C@@]3(C)Cc4cnoc4C(C)(C)[C@@H]3CC[C@@]2(C)[C@]2(C)CC[C@@]3(CN4C(=O)c5ccccc5C4=O)CCC(C)(C)C[C@H]3[C@@H]12
InChIInChI=1S/C40H52N2O3/c1-24-19-30-37(6)20-25-22-41-45-32(25)36(4,5)29(37)13-14-38(30,7)39(8)16-18-40(17-15-35(2,3)21-28(40)31(24)39)23-42-33(43)26-11-9-10-12-27(26)34(42)44/h9-12,22,28-31H,1,13-21,23H2,2-8H3/t28-,29-,30+,31+,37-,38+,39+,40+/m0/s1
InChIKeyPNXLMZXONNTUPP-BATLQCFGSA-N
XLogP9.03
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.87
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(1R,2R,5S,10S,11S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-12-methylidene-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-5-yl]methyl]isoindole-1,3-dione 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 2-[[(1R,2R,5S,10S,11S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-12-methylidene-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-5-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[(1R,2R,5S,10S,11S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-12-methylidene-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-5-yl]methyl]isoindole-1,3-dione (CID 89143293) is 2-[[(1R,2R,5S,10S,11S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-12-methylidene-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-5-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(1R,2R,5S,10S,11S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-12-methylidene-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-5-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[(1R,2R,5S,10S,11S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-12-methylidene-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-5-yl]methyl]isoindole-1,3-dione is C=C1C[C@@H]2[C@@]3(C)Cc4cnoc4C(C)(C)[C@@H]3CC[C@@]2(C)[C@]2(C)CC[C@@]3(CN4C(=O)c5ccccc5C4=O)CCC(C)(C)C[C@H]3[C@@H]12.
What is the InChIKey of 2-[[(1R,2R,5S,10S,11S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-12-methylidene-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-5-yl]methyl]isoindole-1,3-dione?
The InChIKey is PNXLMZXONNTUPP-BATLQCFGSA-N. The full InChI is InChI=1S/C40H52N2O3/c1-24-19-30-37(6)20-25-22-41-45-32(25)36(4,5)29(37)13-14-38(30,7)39(8)16-18-40(17-15-35(2,3)21-28(40)31(24)39)23-42-33(43)26-11-9-10-12-27(26)34(42)44/h9-12,22,28-31H,1,13-21,23H2,2-8H3/t28-,29-,30+,31+,37-,38+,39+,40+/m0/s1.
What are the key properties of 2-[[(1R,2R,5S,10S,11S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-12-methylidene-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-5-yl]methyl]isoindole-1,3-dione?
2-[[(1R,2R,5S,10S,11S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-12-methylidene-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-5-yl]methyl]isoindole-1,3-dione has a molecular weight of 608.87 g/mol, XLogP of 9.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R,5S,10S,11S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-12-methylidene-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-5-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 89143293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).