3,5-dimethylspiro[33-oxa-1-azadecacyclo[19.14.1.18,12.02,7.09,36.010,19.011,16.023,35.026,34.027,32]heptatriaconta-2,4,6,8(37),9,11(16),12,14,17,19,21(36),23(35),24,26(34),27,29,31-heptadecaene-22,9'-xanthene]

C49H29NO2 — CID 123206395

IUPAC3,5-dimethylspiro[33-oxa-1-azadecacyclo[19.14.1.18,12.02,7.09,36.010,19.011,16.023,35.026,34.027,32]heptatriaconta-2,4,6,8(37),9,11(16),12,14,17,19,21(36),23(35),24,26(34),27,29,31-heptadecaene-22,9'-xanthene]
SMILESCc1cc(C)c2c(c1)-c1cc3cccc4ccc5cc6c(c1c5c43)N2c1c(ccc2c1oc1ccccc12)C61c2ccccc2Oc2ccccc21
InChIInChI=1S/C49H29NO2/c1-26-22-27(2)45-34(23-26)33-24-29-11-9-10-28-18-19-30-25-38-46(44(33)43(30)42(28)29)50(45)47-37(21-20-32-31-12-3-6-15-39(31)52-48(32)47)49(38)35-13-4-7-16-40(35)51-41-17-8-5-14-36(41)49/h3-25H,1-2H3
InChIKeyLOPGJXLGMYASEH-UHFFFAOYSA-N
MW663.78 g/mol
LogP13.35
Rot. Bonds

About 3,5-dimethylspiro[33-oxa-1-azadecacyclo[19.14.1.18,12.02,7.09,36.010,19.011,16.023,35.026,34.027,32]heptatriaconta-2,4,6,8(37),9,11(16),12,14,17,19,21(36),23(35),24,26(34),27,29,31-heptadecaene-22,9'-xanthene]

3,5-dimethylspiro[33-oxa-1-azadecacyclo[19.14.1.18,12.02,7.09,36.010,19.011,16.023,35.026,34.027,32]heptatriaconta-2,4,6,8(37),9,11(16),12,14,17,19,21(36),23(35),24,26(34),27,29,31-heptadecaene-22,9'-xanthene] (PubChem CID 123206395) has the molecular formula C49H29NO2 and a molecular weight of 663.78 g/mol. Its IUPAC name is 3,5-dimethylspiro[33-oxa-1-azadecacyclo[19.14.1.18,12.02,7.09,36.010,19.011,16.023,35.026,34.027,32]heptatriaconta-2,4,6,8(37),9,11(16),12,14,17,19,21(36),23(35),24,26(34),27,29,31-heptadecaene-22,9'-xanthene].

Molecular Properties

Compound Name3,5-dimethylspiro[33-oxa-1-azadecacyclo[19.14.1.18,12.02,7.09,36.010,19.011,16.023,35.026,34.027,32]heptatriaconta-2,4,6,8(37),9,11(16),12,14,17,19,21(36),23(35),24,26(34),27,29,31-heptadecaene-22,9'-xanthene]
PubChem CID123206395
Molecular FormulaC49H29NO2
Molecular Weight663.78 g/mol
Exact Mass663.22
IUPAC Name3,5-dimethylspiro[33-oxa-1-azadecacyclo[19.14.1.18,12.02,7.09,36.010,19.011,16.023,35.026,34.027,32]heptatriaconta-2,4,6,8(37),9,11(16),12,14,17,19,21(36),23(35),24,26(34),27,29,31-heptadecaene-22,9'-xanthene]
SMILESCc1cc(C)c2c(c1)-c1cc3cccc4ccc5cc6c(c1c5c43)N2c1c(ccc2c1oc1ccccc12)C61c2ccccc2Oc2ccccc21
InChIInChI=1S/C49H29NO2/c1-26-22-27(2)45-34(23-26)33-24-29-11-9-10-28-18-19-30-25-38-46(44(33)43(30)42(28)29)50(45)47-37(21-20-32-31-12-3-6-15-39(31)52-48(32)47)49(38)35-13-4-7-16-40(35)51-41-17-8-5-14-36(41)49/h3-25H,1-2H3
InChIKeyLOPGJXLGMYASEH-UHFFFAOYSA-N
XLogP13.35
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.78
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,5-dimethylspiro[33-oxa-1-azadecacyclo[19.14.1.18,12.02,7.09,36.010,19.011,16.023,35.026,34.027,32]heptatriaconta-2,4,6,8(37),9,11(16),12,14,17,19,21(36),23(35),24,26(34),27,29,31-heptadecaene-22,9'-xanthene] 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 3,5-dimethylspiro[33-oxa-1-azadecacyclo[19.14.1.18,12.02,7.09,36.010,19.011,16.023,35.026,34.027,32]heptatriaconta-2,4,6,8(37),9,11(16),12,14,17,19,21(36),23(35),24,26(34),27,29,31-heptadecaene-22,9'-xanthene]?
The IUPAC name of 3,5-dimethylspiro[33-oxa-1-azadecacyclo[19.14.1.18,12.02,7.09,36.010,19.011,16.023,35.026,34.027,32]heptatriaconta-2,4,6,8(37),9,11(16),12,14,17,19,21(36),23(35),24,26(34),27,29,31-heptadecaene-22,9'-xanthene] (CID 123206395) is 3,5-dimethylspiro[33-oxa-1-azadecacyclo[19.14.1.18,12.02,7.09,36.010,19.011,16.023,35.026,34.027,32]heptatriaconta-2,4,6,8(37),9,11(16),12,14,17,19,21(36),23(35),24,26(34),27,29,31-heptadecaene-22,9'-xanthene].
What is the SMILES notation for 3,5-dimethylspiro[33-oxa-1-azadecacyclo[19.14.1.18,12.02,7.09,36.010,19.011,16.023,35.026,34.027,32]heptatriaconta-2,4,6,8(37),9,11(16),12,14,17,19,21(36),23(35),24,26(34),27,29,31-heptadecaene-22,9'-xanthene]?
The canonical SMILES for 3,5-dimethylspiro[33-oxa-1-azadecacyclo[19.14.1.18,12.02,7.09,36.010,19.011,16.023,35.026,34.027,32]heptatriaconta-2,4,6,8(37),9,11(16),12,14,17,19,21(36),23(35),24,26(34),27,29,31-heptadecaene-22,9'-xanthene] is Cc1cc(C)c2c(c1)-c1cc3cccc4ccc5cc6c(c1c5c43)N2c1c(ccc2c1oc1ccccc12)C61c2ccccc2Oc2ccccc21.
What is the InChIKey of 3,5-dimethylspiro[33-oxa-1-azadecacyclo[19.14.1.18,12.02,7.09,36.010,19.011,16.023,35.026,34.027,32]heptatriaconta-2,4,6,8(37),9,11(16),12,14,17,19,21(36),23(35),24,26(34),27,29,31-heptadecaene-22,9'-xanthene]?
The InChIKey is LOPGJXLGMYASEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29NO2/c1-26-22-27(2)45-34(23-26)33-24-29-11-9-10-28-18-19-30-25-38-46(44(33)43(30)42(28)29)50(45)47-37(21-20-32-31-12-3-6-15-39(31)52-48(32)47)49(38)35-13-4-7-16-40(35)51-41-17-8-5-14-36(41)49/h3-25H,1-2H3.
What are the key properties of 3,5-dimethylspiro[33-oxa-1-azadecacyclo[19.14.1.18,12.02,7.09,36.010,19.011,16.023,35.026,34.027,32]heptatriaconta-2,4,6,8(37),9,11(16),12,14,17,19,21(36),23(35),24,26(34),27,29,31-heptadecaene-22,9'-xanthene]?
3,5-dimethylspiro[33-oxa-1-azadecacyclo[19.14.1.18,12.02,7.09,36.010,19.011,16.023,35.026,34.027,32]heptatriaconta-2,4,6,8(37),9,11(16),12,14,17,19,21(36),23(35),24,26(34),27,29,31-heptadecaene-22,9'-xanthene] has a molecular weight of 663.78 g/mol, XLogP of 13.35, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethylspiro[33-oxa-1-azadecacyclo[19.14.1.18,12.02,7.09,36.010,19.011,16.023,35.026,34.027,32]heptatriaconta-2,4,6,8(37),9,11(16),12,14,17,19,21(36),23(35),24,26(34),27,29,31-heptadecaene-22,9'-xanthene] is sourced from PubChem (CID 123206395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).