(3S,6S)-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione

C37H51N5O3 — CID 155140505

IUPAC(3S,6S)-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione
SMILESCCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCCCCCn2ccc4cc(ccc4c2=O)-c2cnc1[nH]2)CC3
InChIInChI=1S/C37H51N5O3/c1-2-29(43)12-8-7-9-13-32-34-38-26-33(39-34)28-14-15-30-27(24-28)16-21-42(36(30)45)20-11-6-4-3-5-10-19-41-22-17-37(18-23-41)25-31(37)35(44)40-32/h14-16,21,24,26,31-32H,2-13,17-20,22-23,25H2,1H3,(H,38,39)(H,40,44)/t31-,32+/m1/s1
InChIKeyNHFNZFBCEYQJMW-ZWXJPIIXSA-N
MW613.85 g/mol
LogP6.93
Rot. Bonds7

About (3S,6S)-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione

(3S,6S)-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione (PubChem CID 155140505) has the molecular formula C37H51N5O3 and a molecular weight of 613.85 g/mol. Its IUPAC name is (3S,6S)-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione.

Molecular Properties

Compound Name(3S,6S)-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione
PubChem CID155140505
Molecular FormulaC37H51N5O3
Molecular Weight613.85 g/mol
Exact Mass613.40
IUPAC Name(3S,6S)-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione
SMILESCCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCCCCCn2ccc4cc(ccc4c2=O)-c2cnc1[nH]2)CC3
InChIInChI=1S/C37H51N5O3/c1-2-29(43)12-8-7-9-13-32-34-38-26-33(39-34)28-14-15-30-27(24-28)16-21-42(36(30)45)20-11-6-4-3-5-10-19-41-22-17-37(18-23-41)25-31(37)35(44)40-32/h14-16,21,24,26,31-32H,2-13,17-20,22-23,25H2,1H3,(H,38,39)(H,40,44)/t31-,32+/m1/s1
InChIKeyNHFNZFBCEYQJMW-ZWXJPIIXSA-N
XLogP6.93
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.85
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,6S)-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione?
The IUPAC name of (3S,6S)-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione (CID 155140505) is (3S,6S)-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione.
What is the SMILES notation for (3S,6S)-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione?
The canonical SMILES for (3S,6S)-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione is CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCCCCCn2ccc4cc(ccc4c2=O)-c2cnc1[nH]2)CC3.
What is the InChIKey of (3S,6S)-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione?
The InChIKey is NHFNZFBCEYQJMW-ZWXJPIIXSA-N. The full InChI is InChI=1S/C37H51N5O3/c1-2-29(43)12-8-7-9-13-32-34-38-26-33(39-34)28-14-15-30-27(24-28)16-21-42(36(30)45)20-11-6-4-3-5-10-19-41-22-17-37(18-23-41)25-31(37)35(44)40-32/h14-16,21,24,26,31-32H,2-13,17-20,22-23,25H2,1H3,(H,38,39)(H,40,44)/t31-,32+/m1/s1.
What are the key properties of (3S,6S)-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione?
(3S,6S)-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione has a molecular weight of 613.85 g/mol, XLogP of 6.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione is sourced from PubChem (CID 155140505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).