(18S)-1',3',3'-trimethylspiro[19-oxa-16-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15(20),16,21-nonaene-18,2'-indole]-3,10-dione

C60H44N4O6 — CID 139053893

IUPAC(18S)-1',3',3'-trimethylspiro[19-oxa-16-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15(20),16,21-nonaene-18,2'-indole]-3,10-dione
SMILESCN1c2ccccc2C(C)(C)[C@]12C=Nc1c(ccc3c4c(ccc13)C(=O)c1ccccc1C4=O)O2.CN1c2ccccc2C(C)(C)[C@]12C=Nc1c(ccc3c4c(ccc13)C(=O)c1ccccc1C4=O)O2
InChIInChI=1S/2C30H22N2O3/c2*1-29(2)22-10-6-7-11-23(22)32(3)30(29)16-31-26-18-12-13-21-25(17(18)14-15-24(26)35-30)28(34)20-9-5-4-8-19(20)27(21)33/h2*4-16H,1-3H3/t2*30-/m11/s1
InChIKeyVKYLMLRWFDHVSE-OQSVIDKASA-N
MW917.03 g/mol
LogP11.67
Rot. Bonds

About (18S)-1',3',3'-trimethylspiro[19-oxa-16-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15(20),16,21-nonaene-18,2'-indole]-3,10-dione

(18S)-1',3',3'-trimethylspiro[19-oxa-16-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15(20),16,21-nonaene-18,2'-indole]-3,10-dione (PubChem CID 139053893) has the molecular formula C60H44N4O6 and a molecular weight of 917.03 g/mol. Its IUPAC name is (18S)-1',3',3'-trimethylspiro[19-oxa-16-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15(20),16,21-nonaene-18,2'-indole]-3,10-dione.

Molecular Properties

Compound Name(18S)-1',3',3'-trimethylspiro[19-oxa-16-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15(20),16,21-nonaene-18,2'-indole]-3,10-dione
PubChem CID139053893
Molecular FormulaC60H44N4O6
Molecular Weight917.03 g/mol
Exact Mass916.33
IUPAC Name(18S)-1',3',3'-trimethylspiro[19-oxa-16-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15(20),16,21-nonaene-18,2'-indole]-3,10-dione
SMILESCN1c2ccccc2C(C)(C)[C@]12C=Nc1c(ccc3c4c(ccc13)C(=O)c1ccccc1C4=O)O2.CN1c2ccccc2C(C)(C)[C@]12C=Nc1c(ccc3c4c(ccc13)C(=O)c1ccccc1C4=O)O2
InChIInChI=1S/2C30H22N2O3/c2*1-29(2)22-10-6-7-11-23(22)32(3)30(29)16-31-26-18-12-13-21-25(17(18)14-15-24(26)35-30)28(34)20-9-5-4-8-19(20)27(21)33/h2*4-16H,1-3H3/t2*30-/m11/s1
InChIKeyVKYLMLRWFDHVSE-OQSVIDKASA-N
XLogP11.67
TPSA117.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.03
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze (18S)-1',3',3'-trimethylspiro[19-oxa-16-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15(20),16,21-nonaene-18,2'-indole]-3,10-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 (18S)-1',3',3'-trimethylspiro[19-oxa-16-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15(20),16,21-nonaene-18,2'-indole]-3,10-dione?
The IUPAC name of (18S)-1',3',3'-trimethylspiro[19-oxa-16-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15(20),16,21-nonaene-18,2'-indole]-3,10-dione (CID 139053893) is (18S)-1',3',3'-trimethylspiro[19-oxa-16-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15(20),16,21-nonaene-18,2'-indole]-3,10-dione.
What is the SMILES notation for (18S)-1',3',3'-trimethylspiro[19-oxa-16-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15(20),16,21-nonaene-18,2'-indole]-3,10-dione?
The canonical SMILES for (18S)-1',3',3'-trimethylspiro[19-oxa-16-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15(20),16,21-nonaene-18,2'-indole]-3,10-dione is CN1c2ccccc2C(C)(C)[C@]12C=Nc1c(ccc3c4c(ccc13)C(=O)c1ccccc1C4=O)O2.CN1c2ccccc2C(C)(C)[C@]12C=Nc1c(ccc3c4c(ccc13)C(=O)c1ccccc1C4=O)O2.
What is the InChIKey of (18S)-1',3',3'-trimethylspiro[19-oxa-16-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15(20),16,21-nonaene-18,2'-indole]-3,10-dione?
The InChIKey is VKYLMLRWFDHVSE-OQSVIDKASA-N. The full InChI is InChI=1S/2C30H22N2O3/c2*1-29(2)22-10-6-7-11-23(22)32(3)30(29)16-31-26-18-12-13-21-25(17(18)14-15-24(26)35-30)28(34)20-9-5-4-8-19(20)27(21)33/h2*4-16H,1-3H3/t2*30-/m11/s1.
What are the key properties of (18S)-1',3',3'-trimethylspiro[19-oxa-16-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15(20),16,21-nonaene-18,2'-indole]-3,10-dione?
(18S)-1',3',3'-trimethylspiro[19-oxa-16-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15(20),16,21-nonaene-18,2'-indole]-3,10-dione has a molecular weight of 917.03 g/mol, XLogP of 11.67, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (18S)-1',3',3'-trimethylspiro[19-oxa-16-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15(20),16,21-nonaene-18,2'-indole]-3,10-dione is sourced from PubChem (CID 139053893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).