(3R,6S,9E)-14-(1-hydroxy-4-methyldecan-3-yl)-6-methyl-11-methylidene-3-propan-2-yl-1-oxa-4,7,12-triazacyclotetradec-9-ene-2,5,8,13-tetrone

C26H43N3O6 — CID 139583249

IUPAC(3R,6S,9E)-14-(1-hydroxy-4-methyldecan-3-yl)-6-methyl-11-methylidene-3-propan-2-yl-1-oxa-4,7,12-triazacyclotetradec-9-ene-2,5,8,13-tetrone
SMILESC=C1/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)OC(C(CCO)C(C)CCCCCC)C(=O)N1
InChIInChI=1S/C26H43N3O6/c1-7-8-9-10-11-17(4)20(14-15-30)23-25(33)27-18(5)12-13-21(31)28-19(6)24(32)29-22(16(2)3)26(34)35-23/h12-13,16-17,19-20,22-23,30H,5,7-11,14-15H2,1-4,6H3,(H,27,33)(H,28,31)(H,29,32)/b13-12+/t17?,19-,20?,22+,23?/m0/s1
InChIKeyQWBWNXCMGNCVQC-OIXFFAKGSA-N
MW493.65 g/mol
LogP2.35
Rot. Bonds10

About (3R,6S,9E)-14-(1-hydroxy-4-methyldecan-3-yl)-6-methyl-11-methylidene-3-propan-2-yl-1-oxa-4,7,12-triazacyclotetradec-9-ene-2,5,8,13-tetrone

(3R,6S,9E)-14-(1-hydroxy-4-methyldecan-3-yl)-6-methyl-11-methylidene-3-propan-2-yl-1-oxa-4,7,12-triazacyclotetradec-9-ene-2,5,8,13-tetrone (PubChem CID 139583249) has the molecular formula C26H43N3O6 and a molecular weight of 493.65 g/mol. Its IUPAC name is (3R,6S,9E)-14-(1-hydroxy-4-methyldecan-3-yl)-6-methyl-11-methylidene-3-propan-2-yl-1-oxa-4,7,12-triazacyclotetradec-9-ene-2,5,8,13-tetrone.

Molecular Properties

Compound Name(3R,6S,9E)-14-(1-hydroxy-4-methyldecan-3-yl)-6-methyl-11-methylidene-3-propan-2-yl-1-oxa-4,7,12-triazacyclotetradec-9-ene-2,5,8,13-tetrone
PubChem CID139583249
Molecular FormulaC26H43N3O6
Molecular Weight493.65 g/mol
Exact Mass493.32
IUPAC Name(3R,6S,9E)-14-(1-hydroxy-4-methyldecan-3-yl)-6-methyl-11-methylidene-3-propan-2-yl-1-oxa-4,7,12-triazacyclotetradec-9-ene-2,5,8,13-tetrone
SMILESC=C1/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)OC(C(CCO)C(C)CCCCCC)C(=O)N1
InChIInChI=1S/C26H43N3O6/c1-7-8-9-10-11-17(4)20(14-15-30)23-25(33)27-18(5)12-13-21(31)28-19(6)24(32)29-22(16(2)3)26(34)35-23/h12-13,16-17,19-20,22-23,30H,5,7-11,14-15H2,1-4,6H3,(H,27,33)(H,28,31)(H,29,32)/b13-12+/t17?,19-,20?,22+,23?/m0/s1
InChIKeyQWBWNXCMGNCVQC-OIXFFAKGSA-N
XLogP2.35
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(15-hexadecan-2-yl-7,14-dimethyl-11-methylidene-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl)-2-hydroxyacetamide
CID 162815504
trans-(6S,9S)-6-[(1R)-1-hydroxyethyl]-13-(3-hydroxyhexadecan-2-yl)-12-methyl-3-methylidene-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 10627338
(3S,6S,9S,12R,13S)-13-[(2S)-dodecan-2-yl]-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-12-methyl-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 124823253
(3R,6R,9S,12S,15S,18R,21S,24S,27R,30R,33R,36S)-6,18,30-tris[(2S)-butan-2-yl]-12,24,36-trimethyl-3,9,15,21,27,33-hexa(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
CID 169491657
(3S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-6,18,30-trimethyl-3,9,12,15,21,24,27,33,36-nona(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
CID 14147354
(3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R)-6,18,30-trimethyl-3,9,12,15,21,24,27,33,36-nona(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
CID 162935703
(3S,9R,15S,21R,27S,33R)-6,18,30-trimethyl-3,9,12,15,21,24,27,33,36-nona(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
CID 16667711
N-[(3S,6R,9S,12R,15S,16R)-9,12-bis(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-3,6-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]dodecanamide
CID 162814623
(3R,6R,9R,12R,18S,19S)-19-heptyl-9,12,18-trimethyl-3-(2-methylpropyl)-6-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
CID 95224717
heptane;pyrrole-2,5-dione
CID 159979894
1-(3,4-dimethyl-5-methylideneoxolan-2-yl)-2-methyloctadecan-1-ol
CID 123485185
N-[(3R,6R,9S,12R,15S,16R)-3-[(2S)-butan-2-yl]-9,12-bis(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]octanamide
CID 162966191

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9E)-14-(1-hydroxy-4-methyldecan-3-yl)-6-methyl-11-methylidene-3-propan-2-yl-1-oxa-4,7,12-triazacyclotetradec-9-ene-2,5,8,13-tetrone?
The IUPAC name of (3R,6S,9E)-14-(1-hydroxy-4-methyldecan-3-yl)-6-methyl-11-methylidene-3-propan-2-yl-1-oxa-4,7,12-triazacyclotetradec-9-ene-2,5,8,13-tetrone (CID 139583249) is (3R,6S,9E)-14-(1-hydroxy-4-methyldecan-3-yl)-6-methyl-11-methylidene-3-propan-2-yl-1-oxa-4,7,12-triazacyclotetradec-9-ene-2,5,8,13-tetrone.
What is the SMILES notation for (3R,6S,9E)-14-(1-hydroxy-4-methyldecan-3-yl)-6-methyl-11-methylidene-3-propan-2-yl-1-oxa-4,7,12-triazacyclotetradec-9-ene-2,5,8,13-tetrone?
The canonical SMILES for (3R,6S,9E)-14-(1-hydroxy-4-methyldecan-3-yl)-6-methyl-11-methylidene-3-propan-2-yl-1-oxa-4,7,12-triazacyclotetradec-9-ene-2,5,8,13-tetrone is C=C1/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)OC(C(CCO)C(C)CCCCCC)C(=O)N1.
What is the InChIKey of (3R,6S,9E)-14-(1-hydroxy-4-methyldecan-3-yl)-6-methyl-11-methylidene-3-propan-2-yl-1-oxa-4,7,12-triazacyclotetradec-9-ene-2,5,8,13-tetrone?
The InChIKey is QWBWNXCMGNCVQC-OIXFFAKGSA-N. The full InChI is InChI=1S/C26H43N3O6/c1-7-8-9-10-11-17(4)20(14-15-30)23-25(33)27-18(5)12-13-21(31)28-19(6)24(32)29-22(16(2)3)26(34)35-23/h12-13,16-17,19-20,22-23,30H,5,7-11,14-15H2,1-4,6H3,(H,27,33)(H,28,31)(H,29,32)/b13-12+/t17?,19-,20?,22+,23?/m0/s1.
What are the key properties of (3R,6S,9E)-14-(1-hydroxy-4-methyldecan-3-yl)-6-methyl-11-methylidene-3-propan-2-yl-1-oxa-4,7,12-triazacyclotetradec-9-ene-2,5,8,13-tetrone?
(3R,6S,9E)-14-(1-hydroxy-4-methyldecan-3-yl)-6-methyl-11-methylidene-3-propan-2-yl-1-oxa-4,7,12-triazacyclotetradec-9-ene-2,5,8,13-tetrone has a molecular weight of 493.65 g/mol, XLogP of 2.35, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9E)-14-(1-hydroxy-4-methyldecan-3-yl)-6-methyl-11-methylidene-3-propan-2-yl-1-oxa-4,7,12-triazacyclotetradec-9-ene-2,5,8,13-tetrone is sourced from PubChem (CID 139583249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).