(1S,2S,5S,7R,9S,10R,13S)-1,2,9-trimethyl-7-(2-methylprop-1-enyl)-6-oxa-22-azahexacyclo[11.10.0.02,10.05,9.015,23.016,21]tricosa-15(23),16,18,20-tetraene

C28H37NO — CID 23643046

IUPAC(1S,2S,5S,7R,9S,10R,13S)-1,2,9-trimethyl-7-(2-methylprop-1-enyl)-6-oxa-22-azahexacyclo[11.10.0.02,10.05,9.015,23.016,21]tricosa-15(23),16,18,20-tetraene
SMILESCC(C)=C[C@H]1C[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1
InChIInChI=1S/C28H37NO/c1-17(2)14-19-16-26(3)23-11-10-18-15-21-20-8-6-7-9-22(20)29-25(21)28(18,5)27(23,4)13-12-24(26)30-19/h6-9,14,18-19,23-24,29H,10-13,15-16H2,1-5H3/t18-,19-,23-,24-,26-,27-,28+/m0/s1
InChIKeyWQLADPPAYVUSAB-VSUSBFIXSA-N
MW403.61 g/mol
LogP6.94
Rot. Bonds1

About (1S,2S,5S,7R,9S,10R,13S)-1,2,9-trimethyl-7-(2-methylprop-1-enyl)-6-oxa-22-azahexacyclo[11.10.0.02,10.05,9.015,23.016,21]tricosa-15(23),16,18,20-tetraene

(1S,2S,5S,7R,9S,10R,13S)-1,2,9-trimethyl-7-(2-methylprop-1-enyl)-6-oxa-22-azahexacyclo[11.10.0.02,10.05,9.015,23.016,21]tricosa-15(23),16,18,20-tetraene (PubChem CID 23643046) has the molecular formula C28H37NO and a molecular weight of 403.61 g/mol. Its IUPAC name is (1S,2S,5S,7R,9S,10R,13S)-1,2,9-trimethyl-7-(2-methylprop-1-enyl)-6-oxa-22-azahexacyclo[11.10.0.02,10.05,9.015,23.016,21]tricosa-15(23),16,18,20-tetraene.

Molecular Properties

Compound Name(1S,2S,5S,7R,9S,10R,13S)-1,2,9-trimethyl-7-(2-methylprop-1-enyl)-6-oxa-22-azahexacyclo[11.10.0.02,10.05,9.015,23.016,21]tricosa-15(23),16,18,20-tetraene
PubChem CID23643046
Molecular FormulaC28H37NO
Molecular Weight403.61 g/mol
Exact Mass403.29
IUPAC Name(1S,2S,5S,7R,9S,10R,13S)-1,2,9-trimethyl-7-(2-methylprop-1-enyl)-6-oxa-22-azahexacyclo[11.10.0.02,10.05,9.015,23.016,21]tricosa-15(23),16,18,20-tetraene
SMILESCC(C)=C[C@H]1C[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1
InChIInChI=1S/C28H37NO/c1-17(2)14-19-16-26(3)23-11-10-18-15-21-20-8-6-7-9-22(20)29-25(21)28(18,5)27(23,4)13-12-24(26)30-19/h6-9,14,18-19,23-24,29H,10-13,15-16H2,1-5H3/t18-,19-,23-,24-,26-,27-,28+/m0/s1
InChIKeyWQLADPPAYVUSAB-VSUSBFIXSA-N
XLogP6.94
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,2S,5S,7R,9S,10R,13S)-1,2,9-trimethyl-7-(2-methylprop-1-enyl)-6-oxa-22-azahexacyclo[11.10.0.02,10.05,9.015,23.016,21]tricosa-15(23),16,18,20-tetraene 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 (1S,2S,5S,7R,9S,10R,13S)-1,2,9-trimethyl-7-(2-methylprop-1-enyl)-6-oxa-22-azahexacyclo[11.10.0.02,10.05,9.015,23.016,21]tricosa-15(23),16,18,20-tetraene?
The IUPAC name of (1S,2S,5S,7R,9S,10R,13S)-1,2,9-trimethyl-7-(2-methylprop-1-enyl)-6-oxa-22-azahexacyclo[11.10.0.02,10.05,9.015,23.016,21]tricosa-15(23),16,18,20-tetraene (CID 23643046) is (1S,2S,5S,7R,9S,10R,13S)-1,2,9-trimethyl-7-(2-methylprop-1-enyl)-6-oxa-22-azahexacyclo[11.10.0.02,10.05,9.015,23.016,21]tricosa-15(23),16,18,20-tetraene.
What is the SMILES notation for (1S,2S,5S,7R,9S,10R,13S)-1,2,9-trimethyl-7-(2-methylprop-1-enyl)-6-oxa-22-azahexacyclo[11.10.0.02,10.05,9.015,23.016,21]tricosa-15(23),16,18,20-tetraene?
The canonical SMILES for (1S,2S,5S,7R,9S,10R,13S)-1,2,9-trimethyl-7-(2-methylprop-1-enyl)-6-oxa-22-azahexacyclo[11.10.0.02,10.05,9.015,23.016,21]tricosa-15(23),16,18,20-tetraene is CC(C)=C[C@H]1C[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1.
What is the InChIKey of (1S,2S,5S,7R,9S,10R,13S)-1,2,9-trimethyl-7-(2-methylprop-1-enyl)-6-oxa-22-azahexacyclo[11.10.0.02,10.05,9.015,23.016,21]tricosa-15(23),16,18,20-tetraene?
The InChIKey is WQLADPPAYVUSAB-VSUSBFIXSA-N. The full InChI is InChI=1S/C28H37NO/c1-17(2)14-19-16-26(3)23-11-10-18-15-21-20-8-6-7-9-22(20)29-25(21)28(18,5)27(23,4)13-12-24(26)30-19/h6-9,14,18-19,23-24,29H,10-13,15-16H2,1-5H3/t18-,19-,23-,24-,26-,27-,28+/m0/s1.
What are the key properties of (1S,2S,5S,7R,9S,10R,13S)-1,2,9-trimethyl-7-(2-methylprop-1-enyl)-6-oxa-22-azahexacyclo[11.10.0.02,10.05,9.015,23.016,21]tricosa-15(23),16,18,20-tetraene?
(1S,2S,5S,7R,9S,10R,13S)-1,2,9-trimethyl-7-(2-methylprop-1-enyl)-6-oxa-22-azahexacyclo[11.10.0.02,10.05,9.015,23.016,21]tricosa-15(23),16,18,20-tetraene has a molecular weight of 403.61 g/mol, XLogP of 6.94, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,7R,9S,10R,13S)-1,2,9-trimethyl-7-(2-methylprop-1-enyl)-6-oxa-22-azahexacyclo[11.10.0.02,10.05,9.015,23.016,21]tricosa-15(23),16,18,20-tetraene is sourced from PubChem (CID 23643046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).