(25S)-13,17,18,30-tetramethoxy-24-methyl-9,11,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.13,7.127,31.08,12.016,21.020,25.014,39]nonatriaconta-1(35),3,5,7(39),8(12),13,16(21),17,19,27(38),28,30,33,36-tetradecaene

C38H36N2O8 — CID 11614390

IUPAC(25S)-13,17,18,30-tetramethoxy-24-methyl-9,11,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.13,7.127,31.08,12.016,21.020,25.014,39]nonatriaconta-1(35),3,5,7(39),8(12),13,16(21),17,19,27(38),28,30,33,36-tetradecaene
SMILESCOc1ccc2cc1Oc1ccc(cc1)Cc1nccc3c4c(c(OC)c(c13)Oc1c3c(cc(OC)c1OC)[C@H](C2)N(C)CC3)OCO4
InChIInChI=1S/C38H36N2O8/c1-40-15-13-24-26-19-31(42-3)35(43-4)34(24)48-36-32-25(33-38(37(36)44-5)46-20-45-33)12-14-39-27(32)16-21-6-9-23(10-7-21)47-30-18-22(17-28(26)40)8-11-29(30)41-2/h6-12,14,18-19,28H,13,15-17,20H2,1-5H3/t28-/m0/s1
InChIKeyPCEQWUUFUJWIBW-NDEPHWFRSA-N
MW648.71 g/mol
LogP7.26
Rot. Bonds4

About (25S)-13,17,18,30-tetramethoxy-24-methyl-9,11,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.13,7.127,31.08,12.016,21.020,25.014,39]nonatriaconta-1(35),3,5,7(39),8(12),13,16(21),17,19,27(38),28,30,33,36-tetradecaene

(25S)-13,17,18,30-tetramethoxy-24-methyl-9,11,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.13,7.127,31.08,12.016,21.020,25.014,39]nonatriaconta-1(35),3,5,7(39),8(12),13,16(21),17,19,27(38),28,30,33,36-tetradecaene (PubChem CID 11614390) has the molecular formula C38H36N2O8 and a molecular weight of 648.71 g/mol. Its IUPAC name is (25S)-13,17,18,30-tetramethoxy-24-methyl-9,11,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.13,7.127,31.08,12.016,21.020,25.014,39]nonatriaconta-1(35),3,5,7(39),8(12),13,16(21),17,19,27(38),28,30,33,36-tetradecaene.

Molecular Properties

Compound Name(25S)-13,17,18,30-tetramethoxy-24-methyl-9,11,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.13,7.127,31.08,12.016,21.020,25.014,39]nonatriaconta-1(35),3,5,7(39),8(12),13,16(21),17,19,27(38),28,30,33,36-tetradecaene
PubChem CID11614390
Molecular FormulaC38H36N2O8
Molecular Weight648.71 g/mol
Exact Mass648.25
IUPAC Name(25S)-13,17,18,30-tetramethoxy-24-methyl-9,11,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.13,7.127,31.08,12.016,21.020,25.014,39]nonatriaconta-1(35),3,5,7(39),8(12),13,16(21),17,19,27(38),28,30,33,36-tetradecaene
SMILESCOc1ccc2cc1Oc1ccc(cc1)Cc1nccc3c4c(c(OC)c(c13)Oc1c3c(cc(OC)c1OC)[C@H](C2)N(C)CC3)OCO4
InChIInChI=1S/C38H36N2O8/c1-40-15-13-24-26-19-31(42-3)35(43-4)34(24)48-36-32-25(33-38(37(36)44-5)46-20-45-33)12-14-39-27(32)16-21-6-9-23(10-7-21)47-30-18-22(17-28(26)40)8-11-29(30)41-2/h6-12,14,18-19,28H,13,15-17,20H2,1-5H3/t28-/m0/s1
InChIKeyPCEQWUUFUJWIBW-NDEPHWFRSA-N
XLogP7.26
TPSA89.97 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.71
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (25S)-13,17,18,30-tetramethoxy-24-methyl-9,11,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.13,7.127,31.08,12.016,21.020,25.014,39]nonatriaconta-1(35),3,5,7(39),8(12),13,16(21),17,19,27(38),28,30,33,36-tetradecaene 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 (25S)-13,17,18,30-tetramethoxy-24-methyl-9,11,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.13,7.127,31.08,12.016,21.020,25.014,39]nonatriaconta-1(35),3,5,7(39),8(12),13,16(21),17,19,27(38),28,30,33,36-tetradecaene?
The IUPAC name of (25S)-13,17,18,30-tetramethoxy-24-methyl-9,11,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.13,7.127,31.08,12.016,21.020,25.014,39]nonatriaconta-1(35),3,5,7(39),8(12),13,16(21),17,19,27(38),28,30,33,36-tetradecaene (CID 11614390) is (25S)-13,17,18,30-tetramethoxy-24-methyl-9,11,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.13,7.127,31.08,12.016,21.020,25.014,39]nonatriaconta-1(35),3,5,7(39),8(12),13,16(21),17,19,27(38),28,30,33,36-tetradecaene.
What is the SMILES notation for (25S)-13,17,18,30-tetramethoxy-24-methyl-9,11,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.13,7.127,31.08,12.016,21.020,25.014,39]nonatriaconta-1(35),3,5,7(39),8(12),13,16(21),17,19,27(38),28,30,33,36-tetradecaene?
The canonical SMILES for (25S)-13,17,18,30-tetramethoxy-24-methyl-9,11,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.13,7.127,31.08,12.016,21.020,25.014,39]nonatriaconta-1(35),3,5,7(39),8(12),13,16(21),17,19,27(38),28,30,33,36-tetradecaene is COc1ccc2cc1Oc1ccc(cc1)Cc1nccc3c4c(c(OC)c(c13)Oc1c3c(cc(OC)c1OC)[C@H](C2)N(C)CC3)OCO4.
What is the InChIKey of (25S)-13,17,18,30-tetramethoxy-24-methyl-9,11,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.13,7.127,31.08,12.016,21.020,25.014,39]nonatriaconta-1(35),3,5,7(39),8(12),13,16(21),17,19,27(38),28,30,33,36-tetradecaene?
The InChIKey is PCEQWUUFUJWIBW-NDEPHWFRSA-N. The full InChI is InChI=1S/C38H36N2O8/c1-40-15-13-24-26-19-31(42-3)35(43-4)34(24)48-36-32-25(33-38(37(36)44-5)46-20-45-33)12-14-39-27(32)16-21-6-9-23(10-7-21)47-30-18-22(17-28(26)40)8-11-29(30)41-2/h6-12,14,18-19,28H,13,15-17,20H2,1-5H3/t28-/m0/s1.
What are the key properties of (25S)-13,17,18,30-tetramethoxy-24-methyl-9,11,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.13,7.127,31.08,12.016,21.020,25.014,39]nonatriaconta-1(35),3,5,7(39),8(12),13,16(21),17,19,27(38),28,30,33,36-tetradecaene?
(25S)-13,17,18,30-tetramethoxy-24-methyl-9,11,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.13,7.127,31.08,12.016,21.020,25.014,39]nonatriaconta-1(35),3,5,7(39),8(12),13,16(21),17,19,27(38),28,30,33,36-tetradecaene has a molecular weight of 648.71 g/mol, XLogP of 7.26, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (25S)-13,17,18,30-tetramethoxy-24-methyl-9,11,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.13,7.127,31.08,12.016,21.020,25.014,39]nonatriaconta-1(35),3,5,7(39),8(12),13,16(21),17,19,27(38),28,30,33,36-tetradecaene is sourced from PubChem (CID 11614390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).