7,23-dimethyl-3,11,19,27,33,35-hexazapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5(36),6,8,13,14,17(35),21,23,25(34),29(33),30-dodecaene-34,36-diol

C32H38N6O2 — CID 101010342

IUPAC7,23-dimethyl-3,11,19,27,33,35-hexazapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5(36),6,8,13,14,17(35),21,23,25(34),29(33),30-dodecaene-34,36-diol
SMILESCc1cc2c(O)c(c1)CNCc1cccc(n1)CNCc1cc(C)cc(c1O)CNCC1=NC(=C=CC1)CNC2
InChIInChI=1S/C32H38N6O2/c1-21-9-23-13-33-17-27-5-3-7-29(37-27)19-35-15-25-11-22(2)12-26(32(25)40)16-36-20-30-8-4-6-28(38-30)18-34-14-24(10-21)31(23)39/h3-5,7,9-12,33-36,39-40H,6,13-20H2,1-2H3
InChIKeyYBHXJNHTVDFOCG-UHFFFAOYSA-N
MW538.70 g/mol
LogP3.77
Rot. Bonds

About 7,23-dimethyl-3,11,19,27,33,35-hexazapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5(36),6,8,13,14,17(35),21,23,25(34),29(33),30-dodecaene-34,36-diol

7,23-dimethyl-3,11,19,27,33,35-hexazapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5(36),6,8,13,14,17(35),21,23,25(34),29(33),30-dodecaene-34,36-diol (PubChem CID 101010342) has the molecular formula C32H38N6O2 and a molecular weight of 538.70 g/mol. Its IUPAC name is 7,23-dimethyl-3,11,19,27,33,35-hexazapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5(36),6,8,13,14,17(35),21,23,25(34),29(33),30-dodecaene-34,36-diol.

Molecular Properties

Compound Name7,23-dimethyl-3,11,19,27,33,35-hexazapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5(36),6,8,13,14,17(35),21,23,25(34),29(33),30-dodecaene-34,36-diol
PubChem CID101010342
Molecular FormulaC32H38N6O2
Molecular Weight538.70 g/mol
Exact Mass538.31
IUPAC Name7,23-dimethyl-3,11,19,27,33,35-hexazapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5(36),6,8,13,14,17(35),21,23,25(34),29(33),30-dodecaene-34,36-diol
SMILESCc1cc2c(O)c(c1)CNCc1cccc(n1)CNCc1cc(C)cc(c1O)CNCC1=NC(=C=CC1)CNC2
InChIInChI=1S/C32H38N6O2/c1-21-9-23-13-33-17-27-5-3-7-29(37-27)19-35-15-25-11-22(2)12-26(32(25)40)16-36-20-30-8-4-6-28(38-30)18-34-14-24(10-21)31(23)39/h3-5,7,9-12,33-36,39-40H,6,13-20H2,1-2H3
InChIKeyYBHXJNHTVDFOCG-UHFFFAOYSA-N
XLogP3.77
TPSA113.83 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.70
LogP ≤ 53.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 7,23-dimethyl-3,11,19,27,33,35-hexazapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5(36),6,8,13,14,17(35),21,23,25(34),29(33),30-dodecaene-34,36-diol 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 7,23-dimethyl-3,11,19,27,33,35-hexazapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5(36),6,8,13,14,17(35),21,23,25(34),29(33),30-dodecaene-34,36-diol?
The IUPAC name of 7,23-dimethyl-3,11,19,27,33,35-hexazapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5(36),6,8,13,14,17(35),21,23,25(34),29(33),30-dodecaene-34,36-diol (CID 101010342) is 7,23-dimethyl-3,11,19,27,33,35-hexazapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5(36),6,8,13,14,17(35),21,23,25(34),29(33),30-dodecaene-34,36-diol.
What is the SMILES notation for 7,23-dimethyl-3,11,19,27,33,35-hexazapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5(36),6,8,13,14,17(35),21,23,25(34),29(33),30-dodecaene-34,36-diol?
The canonical SMILES for 7,23-dimethyl-3,11,19,27,33,35-hexazapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5(36),6,8,13,14,17(35),21,23,25(34),29(33),30-dodecaene-34,36-diol is Cc1cc2c(O)c(c1)CNCc1cccc(n1)CNCc1cc(C)cc(c1O)CNCC1=NC(=C=CC1)CNC2.
What is the InChIKey of 7,23-dimethyl-3,11,19,27,33,35-hexazapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5(36),6,8,13,14,17(35),21,23,25(34),29(33),30-dodecaene-34,36-diol?
The InChIKey is YBHXJNHTVDFOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O2/c1-21-9-23-13-33-17-27-5-3-7-29(37-27)19-35-15-25-11-22(2)12-26(32(25)40)16-36-20-30-8-4-6-28(38-30)18-34-14-24(10-21)31(23)39/h3-5,7,9-12,33-36,39-40H,6,13-20H2,1-2H3.
What are the key properties of 7,23-dimethyl-3,11,19,27,33,35-hexazapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5(36),6,8,13,14,17(35),21,23,25(34),29(33),30-dodecaene-34,36-diol?
7,23-dimethyl-3,11,19,27,33,35-hexazapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5(36),6,8,13,14,17(35),21,23,25(34),29(33),30-dodecaene-34,36-diol has a molecular weight of 538.70 g/mol, XLogP of 3.77, 0 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,23-dimethyl-3,11,19,27,33,35-hexazapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5(36),6,8,13,14,17(35),21,23,25(34),29(33),30-dodecaene-34,36-diol is sourced from PubChem (CID 101010342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).