(3S,6S)-12-methoxy-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11,13,15(33),16-hexaene-4,32-dione

C38H53N5O4 — CID 155140512

IUPAC(3S,6S)-12-methoxy-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11,13,15(33),16-hexaene-4,32-dione
SMILESCCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCCCCCn2ccc4cc(c(OC)cc4c2=O)-c2cnc1[nH]2)CC3
InChIInChI=1S/C38H53N5O4/c1-3-28(44)13-9-8-10-14-32-35-39-26-33(40-35)30-23-27-15-20-43(37(46)29(27)24-34(30)47-2)19-12-7-5-4-6-11-18-42-21-16-38(17-22-42)25-31(38)36(45)41-32/h15,20,23-24,26,31-32H,3-14,16-19,21-22,25H2,1-2H3,(H,39,40)(H,41,45)/t31-,32+/m1/s1
InChIKeyZUOQPJWZUKPUSH-ZWXJPIIXSA-N
MW643.87 g/mol
LogP6.94
Rot. Bonds8

About (3S,6S)-12-methoxy-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11,13,15(33),16-hexaene-4,32-dione

(3S,6S)-12-methoxy-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11,13,15(33),16-hexaene-4,32-dione (PubChem CID 155140512) has the molecular formula C38H53N5O4 and a molecular weight of 643.87 g/mol. Its IUPAC name is (3S,6S)-12-methoxy-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11,13,15(33),16-hexaene-4,32-dione.

Molecular Properties

Compound Name(3S,6S)-12-methoxy-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11,13,15(33),16-hexaene-4,32-dione
PubChem CID155140512
Molecular FormulaC38H53N5O4
Molecular Weight643.87 g/mol
Exact Mass643.41
IUPAC Name(3S,6S)-12-methoxy-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11,13,15(33),16-hexaene-4,32-dione
SMILESCCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCCCCCn2ccc4cc(c(OC)cc4c2=O)-c2cnc1[nH]2)CC3
InChIInChI=1S/C38H53N5O4/c1-3-28(44)13-9-8-10-14-32-35-39-26-33(40-35)30-23-27-15-20-43(37(46)29(27)24-34(30)47-2)19-12-7-5-4-6-11-18-42-21-16-38(17-22-42)25-31(38)36(45)41-32/h15,20,23-24,26,31-32H,3-14,16-19,21-22,25H2,1-2H3,(H,39,40)(H,41,45)/t31-,32+/m1/s1
InChIKeyZUOQPJWZUKPUSH-ZWXJPIIXSA-N
XLogP6.94
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.87
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,6S)-12-methoxy-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11,13,15(33),16-hexaene-4,32-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-12-methoxy-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11,13,15(33),16-hexaene-4,32-dione?
The IUPAC name of (3S,6S)-12-methoxy-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11,13,15(33),16-hexaene-4,32-dione (CID 155140512) is (3S,6S)-12-methoxy-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11,13,15(33),16-hexaene-4,32-dione.
What is the SMILES notation for (3S,6S)-12-methoxy-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11,13,15(33),16-hexaene-4,32-dione?
The canonical SMILES for (3S,6S)-12-methoxy-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11,13,15(33),16-hexaene-4,32-dione is CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCCCCCn2ccc4cc(c(OC)cc4c2=O)-c2cnc1[nH]2)CC3.
What is the InChIKey of (3S,6S)-12-methoxy-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11,13,15(33),16-hexaene-4,32-dione?
The InChIKey is ZUOQPJWZUKPUSH-ZWXJPIIXSA-N. The full InChI is InChI=1S/C38H53N5O4/c1-3-28(44)13-9-8-10-14-32-35-39-26-33(40-35)30-23-27-15-20-43(37(46)29(27)24-34(30)47-2)19-12-7-5-4-6-11-18-42-21-16-38(17-22-42)25-31(38)36(45)41-32/h15,20,23-24,26,31-32H,3-14,16-19,21-22,25H2,1-2H3,(H,39,40)(H,41,45)/t31-,32+/m1/s1.
What are the key properties of (3S,6S)-12-methoxy-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11,13,15(33),16-hexaene-4,32-dione?
(3S,6S)-12-methoxy-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11,13,15(33),16-hexaene-4,32-dione has a molecular weight of 643.87 g/mol, XLogP of 6.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-12-methoxy-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11,13,15(33),16-hexaene-4,32-dione is sourced from PubChem (CID 155140512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).