17,35-dimethyl-3,6,10,13,21,24,28,31-octazatricyclo[31.3.1.115,19]octatriaconta-1(36),2,13,15,17,19(38),20,31,33(37),34-decaene-8,26,37,38-tetrol

C32H48N8O4 — CID 139198280

IUPAC17,35-dimethyl-3,6,10,13,21,24,28,31-octazatricyclo[31.3.1.115,19]octatriaconta-1(36),2,13,15,17,19(38),20,31,33(37),34-decaene-8,26,37,38-tetrol
SMILESCc1cc2c(O)c(c1)/C=N/CCNCC(O)CNCC/N=C/c1cc(C)cc(c1O)/C=N\CCNCC(O)CNCC/N=C\2
InChIInChI=1S/C32H48N8O4/c1-23-11-25-15-33-3-7-37-19-29(41)21-39-9-5-35-17-27-13-24(2)14-28(32(27)44)18-36-6-10-40-22-30(42)20-38-8-4-34-16-26(12-23)31(25)43/h11-18,29-30,37-44H,3-10,19-22H2,1-2H3/b33-15-,34-16+,35-17-,36-18+
InChIKeyKRWBKJDRQXWZCQ-VTLBRCPFSA-N
MW608.79 g/mol
LogP0.18
Rot. Bonds

About 17,35-dimethyl-3,6,10,13,21,24,28,31-octazatricyclo[31.3.1.115,19]octatriaconta-1(36),2,13,15,17,19(38),20,31,33(37),34-decaene-8,26,37,38-tetrol

17,35-dimethyl-3,6,10,13,21,24,28,31-octazatricyclo[31.3.1.115,19]octatriaconta-1(36),2,13,15,17,19(38),20,31,33(37),34-decaene-8,26,37,38-tetrol (PubChem CID 139198280) has the molecular formula C32H48N8O4 and a molecular weight of 608.79 g/mol. Its IUPAC name is 17,35-dimethyl-3,6,10,13,21,24,28,31-octazatricyclo[31.3.1.115,19]octatriaconta-1(36),2,13,15,17,19(38),20,31,33(37),34-decaene-8,26,37,38-tetrol.

Molecular Properties

Compound Name17,35-dimethyl-3,6,10,13,21,24,28,31-octazatricyclo[31.3.1.115,19]octatriaconta-1(36),2,13,15,17,19(38),20,31,33(37),34-decaene-8,26,37,38-tetrol
PubChem CID139198280
Molecular FormulaC32H48N8O4
Molecular Weight608.79 g/mol
Exact Mass608.38
IUPAC Name17,35-dimethyl-3,6,10,13,21,24,28,31-octazatricyclo[31.3.1.115,19]octatriaconta-1(36),2,13,15,17,19(38),20,31,33(37),34-decaene-8,26,37,38-tetrol
SMILESCc1cc2c(O)c(c1)/C=N/CCNCC(O)CNCC/N=C/c1cc(C)cc(c1O)/C=N\CCNCC(O)CNCC/N=C\2
InChIInChI=1S/C32H48N8O4/c1-23-11-25-15-33-3-7-37-19-29(41)21-39-9-5-35-17-27-13-24(2)14-28(32(27)44)18-36-6-10-40-22-30(42)20-38-8-4-34-16-26(12-23)31(25)43/h11-18,29-30,37-44H,3-10,19-22H2,1-2H3/b33-15-,34-16+,35-17-,36-18+
InChIKeyKRWBKJDRQXWZCQ-VTLBRCPFSA-N
XLogP0.18
TPSA178.48 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.79
LogP ≤ 50.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 17,35-dimethyl-3,6,10,13,21,24,28,31-octazatricyclo[31.3.1.115,19]octatriaconta-1(36),2,13,15,17,19(38),20,31,33(37),34-decaene-8,26,37,38-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17,35-dimethyl-3,6,10,13,21,24,28,31-octazatricyclo[31.3.1.115,19]octatriaconta-1(36),2,13,15,17,19(38),20,31,33(37),34-decaene-8,26,37,38-tetrol?
The IUPAC name of 17,35-dimethyl-3,6,10,13,21,24,28,31-octazatricyclo[31.3.1.115,19]octatriaconta-1(36),2,13,15,17,19(38),20,31,33(37),34-decaene-8,26,37,38-tetrol (CID 139198280) is 17,35-dimethyl-3,6,10,13,21,24,28,31-octazatricyclo[31.3.1.115,19]octatriaconta-1(36),2,13,15,17,19(38),20,31,33(37),34-decaene-8,26,37,38-tetrol.
What is the SMILES notation for 17,35-dimethyl-3,6,10,13,21,24,28,31-octazatricyclo[31.3.1.115,19]octatriaconta-1(36),2,13,15,17,19(38),20,31,33(37),34-decaene-8,26,37,38-tetrol?
The canonical SMILES for 17,35-dimethyl-3,6,10,13,21,24,28,31-octazatricyclo[31.3.1.115,19]octatriaconta-1(36),2,13,15,17,19(38),20,31,33(37),34-decaene-8,26,37,38-tetrol is Cc1cc2c(O)c(c1)/C=N/CCNCC(O)CNCC/N=C/c1cc(C)cc(c1O)/C=N\CCNCC(O)CNCC/N=C\2.
What is the InChIKey of 17,35-dimethyl-3,6,10,13,21,24,28,31-octazatricyclo[31.3.1.115,19]octatriaconta-1(36),2,13,15,17,19(38),20,31,33(37),34-decaene-8,26,37,38-tetrol?
The InChIKey is KRWBKJDRQXWZCQ-VTLBRCPFSA-N. The full InChI is InChI=1S/C32H48N8O4/c1-23-11-25-15-33-3-7-37-19-29(41)21-39-9-5-35-17-27-13-24(2)14-28(32(27)44)18-36-6-10-40-22-30(42)20-38-8-4-34-16-26(12-23)31(25)43/h11-18,29-30,37-44H,3-10,19-22H2,1-2H3/b33-15-,34-16+,35-17-,36-18+.
What are the key properties of 17,35-dimethyl-3,6,10,13,21,24,28,31-octazatricyclo[31.3.1.115,19]octatriaconta-1(36),2,13,15,17,19(38),20,31,33(37),34-decaene-8,26,37,38-tetrol?
17,35-dimethyl-3,6,10,13,21,24,28,31-octazatricyclo[31.3.1.115,19]octatriaconta-1(36),2,13,15,17,19(38),20,31,33(37),34-decaene-8,26,37,38-tetrol has a molecular weight of 608.79 g/mol, XLogP of 0.18, 0 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 17,35-dimethyl-3,6,10,13,21,24,28,31-octazatricyclo[31.3.1.115,19]octatriaconta-1(36),2,13,15,17,19(38),20,31,33(37),34-decaene-8,26,37,38-tetrol is sourced from PubChem (CID 139198280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).