8,29-dihydroxy-16,21-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-4,17-dimethyl-26-methylidene-3,5,8,12,16,21,25,29-octazatricyclo[25.2.2.27,10]tritriaconta-1(30),7(33),10(32),27(31)-tetraene-2,6,9,11,28-pentone

C40H46N10O13 — CID 135209082

IUPAC8,29-dihydroxy-16,21-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-4,17-dimethyl-26-methylidene-3,5,8,12,16,21,25,29-octazatricyclo[25.2.2.27,10]tritriaconta-1(30),7(33),10(32),27(31)-tetraene-2,6,9,11,28-pentone
SMILESC=C1NCCCN(C(=O)c2cccc(=O)n2O)CCCC(C)N(C(=O)c2cccc(=O)n2O)CCCNC(=O)c2ccc(n(O)c2=O)C(=O)NC(C)NC(=O)c2ccc1c(=O)n2O
InChIInChI=1S/C40H46N10O13/c1-23-9-6-20-45(39(58)30-10-4-12-32(51)47(30)60)21-7-18-41-24(2)26-14-16-28(49(62)37(26)56)35(54)43-25(3)44-36(55)29-17-15-27(38(57)50(29)63)34(53)42-19-8-22-46(23)40(59)31-11-5-13-33(52)48(31)61/h4-5,10-17,23,25,41,60-63H,2,6-9,18-22H2,1,3H3,(H,42,53)(H,43,54)(H,44,55)
InChIKeyOJINVUJMPUIUAL-UHFFFAOYSA-N
MW874.86 g/mol
LogP-0.67
Rot. Bonds2

About 8,29-dihydroxy-16,21-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-4,17-dimethyl-26-methylidene-3,5,8,12,16,21,25,29-octazatricyclo[25.2.2.27,10]tritriaconta-1(30),7(33),10(32),27(31)-tetraene-2,6,9,11,28-pentone

8,29-dihydroxy-16,21-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-4,17-dimethyl-26-methylidene-3,5,8,12,16,21,25,29-octazatricyclo[25.2.2.27,10]tritriaconta-1(30),7(33),10(32),27(31)-tetraene-2,6,9,11,28-pentone (PubChem CID 135209082) has the molecular formula C40H46N10O13 and a molecular weight of 874.86 g/mol. Its IUPAC name is 8,29-dihydroxy-16,21-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-4,17-dimethyl-26-methylidene-3,5,8,12,16,21,25,29-octazatricyclo[25.2.2.27,10]tritriaconta-1(30),7(33),10(32),27(31)-tetraene-2,6,9,11,28-pentone.

Molecular Properties

Compound Name8,29-dihydroxy-16,21-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-4,17-dimethyl-26-methylidene-3,5,8,12,16,21,25,29-octazatricyclo[25.2.2.27,10]tritriaconta-1(30),7(33),10(32),27(31)-tetraene-2,6,9,11,28-pentone
PubChem CID135209082
Molecular FormulaC40H46N10O13
Molecular Weight874.86 g/mol
Exact Mass874.32
IUPAC Name8,29-dihydroxy-16,21-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-4,17-dimethyl-26-methylidene-3,5,8,12,16,21,25,29-octazatricyclo[25.2.2.27,10]tritriaconta-1(30),7(33),10(32),27(31)-tetraene-2,6,9,11,28-pentone
SMILESC=C1NCCCN(C(=O)c2cccc(=O)n2O)CCCC(C)N(C(=O)c2cccc(=O)n2O)CCCNC(=O)c2ccc(n(O)c2=O)C(=O)NC(C)NC(=O)c2ccc1c(=O)n2O
InChIInChI=1S/C40H46N10O13/c1-23-9-6-20-45(39(58)30-10-4-12-32(51)47(30)60)21-7-18-41-24(2)26-14-16-28(49(62)37(26)56)35(54)43-25(3)44-36(55)29-17-15-27(38(57)50(29)63)34(53)42-19-8-22-46(23)40(59)31-11-5-13-33(52)48(31)61/h4-5,10-17,23,25,41,60-63H,2,6-9,18-22H2,1,3H3,(H,42,53)(H,43,54)(H,44,55)
InChIKeyOJINVUJMPUIUAL-UHFFFAOYSA-N
XLogP-0.67
TPSA308.87 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds2
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.86
LogP ≤ 5-0.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 8,29-dihydroxy-16,21-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-4,17-dimethyl-26-methylidene-3,5,8,12,16,21,25,29-octazatricyclo[25.2.2.27,10]tritriaconta-1(30),7(33),10(32),27(31)-tetraene-2,6,9,11,28-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,29-dihydroxy-16,21-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-4,17-dimethyl-26-methylidene-3,5,8,12,16,21,25,29-octazatricyclo[25.2.2.27,10]tritriaconta-1(30),7(33),10(32),27(31)-tetraene-2,6,9,11,28-pentone?
The IUPAC name of 8,29-dihydroxy-16,21-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-4,17-dimethyl-26-methylidene-3,5,8,12,16,21,25,29-octazatricyclo[25.2.2.27,10]tritriaconta-1(30),7(33),10(32),27(31)-tetraene-2,6,9,11,28-pentone (CID 135209082) is 8,29-dihydroxy-16,21-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-4,17-dimethyl-26-methylidene-3,5,8,12,16,21,25,29-octazatricyclo[25.2.2.27,10]tritriaconta-1(30),7(33),10(32),27(31)-tetraene-2,6,9,11,28-pentone.
What is the SMILES notation for 8,29-dihydroxy-16,21-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-4,17-dimethyl-26-methylidene-3,5,8,12,16,21,25,29-octazatricyclo[25.2.2.27,10]tritriaconta-1(30),7(33),10(32),27(31)-tetraene-2,6,9,11,28-pentone?
The canonical SMILES for 8,29-dihydroxy-16,21-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-4,17-dimethyl-26-methylidene-3,5,8,12,16,21,25,29-octazatricyclo[25.2.2.27,10]tritriaconta-1(30),7(33),10(32),27(31)-tetraene-2,6,9,11,28-pentone is C=C1NCCCN(C(=O)c2cccc(=O)n2O)CCCC(C)N(C(=O)c2cccc(=O)n2O)CCCNC(=O)c2ccc(n(O)c2=O)C(=O)NC(C)NC(=O)c2ccc1c(=O)n2O.
What is the InChIKey of 8,29-dihydroxy-16,21-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-4,17-dimethyl-26-methylidene-3,5,8,12,16,21,25,29-octazatricyclo[25.2.2.27,10]tritriaconta-1(30),7(33),10(32),27(31)-tetraene-2,6,9,11,28-pentone?
The InChIKey is OJINVUJMPUIUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N10O13/c1-23-9-6-20-45(39(58)30-10-4-12-32(51)47(30)60)21-7-18-41-24(2)26-14-16-28(49(62)37(26)56)35(54)43-25(3)44-36(55)29-17-15-27(38(57)50(29)63)34(53)42-19-8-22-46(23)40(59)31-11-5-13-33(52)48(31)61/h4-5,10-17,23,25,41,60-63H,2,6-9,18-22H2,1,3H3,(H,42,53)(H,43,54)(H,44,55).
What are the key properties of 8,29-dihydroxy-16,21-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-4,17-dimethyl-26-methylidene-3,5,8,12,16,21,25,29-octazatricyclo[25.2.2.27,10]tritriaconta-1(30),7(33),10(32),27(31)-tetraene-2,6,9,11,28-pentone?
8,29-dihydroxy-16,21-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-4,17-dimethyl-26-methylidene-3,5,8,12,16,21,25,29-octazatricyclo[25.2.2.27,10]tritriaconta-1(30),7(33),10(32),27(31)-tetraene-2,6,9,11,28-pentone has a molecular weight of 874.86 g/mol, XLogP of -0.67, 2 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 8,29-dihydroxy-16,21-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-4,17-dimethyl-26-methylidene-3,5,8,12,16,21,25,29-octazatricyclo[25.2.2.27,10]tritriaconta-1(30),7(33),10(32),27(31)-tetraene-2,6,9,11,28-pentone is sourced from PubChem (CID 135209082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).