(6Z,14S,16S,17S)-14-hydroxy-4,14,16-trimethyl-8-methylidene-17-(13-methyltetradecyl)-1-oxa-4,9,12-triazacycloheptadec-6-ene-2,5,10,13,15-pentone

C32H53N3O7 — CID 162930843

IUPAC(6Z,14S,16S,17S)-14-hydroxy-4,14,16-trimethyl-8-methylidene-17-(13-methyltetradecyl)-1-oxa-4,9,12-triazacycloheptadec-6-ene-2,5,10,13,15-pentone
SMILESC=C1/C=C\C(=O)N(C)CC(=O)O[C@@H](CCCCCCCCCCCCC(C)C)[C@H](C)C(=O)[C@](C)(O)C(=O)NCC(=O)N1
InChIInChI=1S/C32H53N3O7/c1-23(2)17-15-13-11-9-7-8-10-12-14-16-18-26-25(4)30(39)32(5,41)31(40)33-21-27(36)34-24(3)19-20-28(37)35(6)22-29(38)42-26/h19-20,23,25-26,41H,3,7-18,21-22H2,1-2,4-6H3,(H,33,40)(H,34,36)/b20-19-/t25-,26-,32-/m0/s1
InChIKeyKVYJAWXEQAHJFZ-ANIHVFRHSA-N
MW591.79 g/mol
LogP3.97
Rot. Bonds13

About (6Z,14S,16S,17S)-14-hydroxy-4,14,16-trimethyl-8-methylidene-17-(13-methyltetradecyl)-1-oxa-4,9,12-triazacycloheptadec-6-ene-2,5,10,13,15-pentone

(6Z,14S,16S,17S)-14-hydroxy-4,14,16-trimethyl-8-methylidene-17-(13-methyltetradecyl)-1-oxa-4,9,12-triazacycloheptadec-6-ene-2,5,10,13,15-pentone (PubChem CID 162930843) has the molecular formula C32H53N3O7 and a molecular weight of 591.79 g/mol. Its IUPAC name is (6Z,14S,16S,17S)-14-hydroxy-4,14,16-trimethyl-8-methylidene-17-(13-methyltetradecyl)-1-oxa-4,9,12-triazacycloheptadec-6-ene-2,5,10,13,15-pentone.

Molecular Properties

Compound Name(6Z,14S,16S,17S)-14-hydroxy-4,14,16-trimethyl-8-methylidene-17-(13-methyltetradecyl)-1-oxa-4,9,12-triazacycloheptadec-6-ene-2,5,10,13,15-pentone
PubChem CID162930843
Molecular FormulaC32H53N3O7
Molecular Weight591.79 g/mol
Exact Mass591.39
IUPAC Name(6Z,14S,16S,17S)-14-hydroxy-4,14,16-trimethyl-8-methylidene-17-(13-methyltetradecyl)-1-oxa-4,9,12-triazacycloheptadec-6-ene-2,5,10,13,15-pentone
SMILESC=C1/C=C\C(=O)N(C)CC(=O)O[C@@H](CCCCCCCCCCCCC(C)C)[C@H](C)C(=O)[C@](C)(O)C(=O)NCC(=O)N1
InChIInChI=1S/C32H53N3O7/c1-23(2)17-15-13-11-9-7-8-10-12-14-16-18-26-25(4)30(39)32(5,41)31(40)33-21-27(36)34-24(3)19-20-28(37)35(6)22-29(38)42-26/h19-20,23,25-26,41H,3,7-18,21-22H2,1-2,4-6H3,(H,33,40)(H,34,36)/b20-19-/t25-,26-,32-/m0/s1
InChIKeyKVYJAWXEQAHJFZ-ANIHVFRHSA-N
XLogP3.97
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.79
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (6Z,14S,16S,17S)-14-hydroxy-4,14,16-trimethyl-8-methylidene-17-(13-methyltetradecyl)-1-oxa-4,9,12-triazacycloheptadec-6-ene-2,5,10,13,15-pentone 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 (6Z,14S,16S,17S)-14-hydroxy-4,14,16-trimethyl-8-methylidene-17-(13-methyltetradecyl)-1-oxa-4,9,12-triazacycloheptadec-6-ene-2,5,10,13,15-pentone?
The IUPAC name of (6Z,14S,16S,17S)-14-hydroxy-4,14,16-trimethyl-8-methylidene-17-(13-methyltetradecyl)-1-oxa-4,9,12-triazacycloheptadec-6-ene-2,5,10,13,15-pentone (CID 162930843) is (6Z,14S,16S,17S)-14-hydroxy-4,14,16-trimethyl-8-methylidene-17-(13-methyltetradecyl)-1-oxa-4,9,12-triazacycloheptadec-6-ene-2,5,10,13,15-pentone.
What is the SMILES notation for (6Z,14S,16S,17S)-14-hydroxy-4,14,16-trimethyl-8-methylidene-17-(13-methyltetradecyl)-1-oxa-4,9,12-triazacycloheptadec-6-ene-2,5,10,13,15-pentone?
The canonical SMILES for (6Z,14S,16S,17S)-14-hydroxy-4,14,16-trimethyl-8-methylidene-17-(13-methyltetradecyl)-1-oxa-4,9,12-triazacycloheptadec-6-ene-2,5,10,13,15-pentone is C=C1/C=C\C(=O)N(C)CC(=O)O[C@@H](CCCCCCCCCCCCC(C)C)[C@H](C)C(=O)[C@](C)(O)C(=O)NCC(=O)N1.
What is the InChIKey of (6Z,14S,16S,17S)-14-hydroxy-4,14,16-trimethyl-8-methylidene-17-(13-methyltetradecyl)-1-oxa-4,9,12-triazacycloheptadec-6-ene-2,5,10,13,15-pentone?
The InChIKey is KVYJAWXEQAHJFZ-ANIHVFRHSA-N. The full InChI is InChI=1S/C32H53N3O7/c1-23(2)17-15-13-11-9-7-8-10-12-14-16-18-26-25(4)30(39)32(5,41)31(40)33-21-27(36)34-24(3)19-20-28(37)35(6)22-29(38)42-26/h19-20,23,25-26,41H,3,7-18,21-22H2,1-2,4-6H3,(H,33,40)(H,34,36)/b20-19-/t25-,26-,32-/m0/s1.
What are the key properties of (6Z,14S,16S,17S)-14-hydroxy-4,14,16-trimethyl-8-methylidene-17-(13-methyltetradecyl)-1-oxa-4,9,12-triazacycloheptadec-6-ene-2,5,10,13,15-pentone?
(6Z,14S,16S,17S)-14-hydroxy-4,14,16-trimethyl-8-methylidene-17-(13-methyltetradecyl)-1-oxa-4,9,12-triazacycloheptadec-6-ene-2,5,10,13,15-pentone has a molecular weight of 591.79 g/mol, XLogP of 3.97, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,14S,16S,17S)-14-hydroxy-4,14,16-trimethyl-8-methylidene-17-(13-methyltetradecyl)-1-oxa-4,9,12-triazacycloheptadec-6-ene-2,5,10,13,15-pentone is sourced from PubChem (CID 162930843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).