(8S)-13,27-dimethoxy-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16(36),19(35),25,27,32-undecaen-17-yne

C34H30N2O5 — CID 145282880

IUPAC(8S)-13,27-dimethoxy-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16(36),19(35),25,27,32-undecaen-17-yne
SMILESCOc1ccc2cc1Oc1c#cc(cc1)CC1NCCc3cc(OC)c4c(c31)Oc1cc3c(cc1O4)CCN[C@H]3C2
InChIInChI=1S/C34H30N2O5/c1-37-27-8-5-20-14-25-24-18-30-29(16-21(24)9-11-35-25)40-33-31(38-2)17-22-10-12-36-26(32(22)34(33)41-30)13-19-3-6-23(7-4-19)39-28(27)15-20/h3,5-6,8,15-18,25-26,35-36H,9-14H2,1-2H3/t25-,26?/m0/s1
InChIKeyXVTAUXZUSQREHM-PMCHYTPCSA-N
MW546.62 g/mol
LogP6.17
Rot. Bonds2

About (8S)-13,27-dimethoxy-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16(36),19(35),25,27,32-undecaen-17-yne

(8S)-13,27-dimethoxy-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16(36),19(35),25,27,32-undecaen-17-yne (PubChem CID 145282880) has the molecular formula C34H30N2O5 and a molecular weight of 546.62 g/mol. Its IUPAC name is (8S)-13,27-dimethoxy-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16(36),19(35),25,27,32-undecaen-17-yne.

Molecular Properties

Compound Name(8S)-13,27-dimethoxy-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16(36),19(35),25,27,32-undecaen-17-yne
PubChem CID145282880
Molecular FormulaC34H30N2O5
Molecular Weight546.62 g/mol
Exact Mass546.22
IUPAC Name(8S)-13,27-dimethoxy-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16(36),19(35),25,27,32-undecaen-17-yne
SMILESCOc1ccc2cc1Oc1c#cc(cc1)CC1NCCc3cc(OC)c4c(c31)Oc1cc3c(cc1O4)CCN[C@H]3C2
InChIInChI=1S/C34H30N2O5/c1-37-27-8-5-20-14-25-24-18-30-29(16-21(24)9-11-35-25)40-33-31(38-2)17-22-10-12-36-26(32(22)34(33)41-30)13-19-3-6-23(7-4-19)39-28(27)15-20/h3,5-6,8,15-18,25-26,35-36H,9-14H2,1-2H3/t25-,26?/m0/s1
InChIKeyXVTAUXZUSQREHM-PMCHYTPCSA-N
XLogP6.17
TPSA70.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (8S)-13,27-dimethoxy-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16(36),19(35),25,27,32-undecaen-17-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(12S,25S)-5,20,31-trimethoxy-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3(8),4,6,14(36),15,17(35),19,21,23(34),29,32-dodecaen-4-ol
CID 90476431
22,33-dimethoxy-28-methyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene
CID 14488277
[(1S,14S)-9,20,21,25-tetramethoxy-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaen-19-yl] acetate
CID 10508473
(8S,21S)-13,27-dimethoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene;(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene;(8S,21S)-13,27-dimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene;7-hydroxy-13,27-dimethoxy-7,22-dimethyl-22-oxido-15,29,31-trioxa-7,22-diazoniaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene
CID 158469096
9,19,20,21,25-pentamethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaene;dihydrochloride
CID 127253157
27-methoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25(33),26,28(32),35-dodecaene-13,26-diol
CID 162998477
(8S,21R)-16,27-dimethoxy-7,22-dimethyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.14,30.110,14.115,19.03,8.025,33.028,32]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25,27,32-dodecaen-13-ol
CID 14527218
3-[[(8S,21S)-27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-yl]oxy]-N,N-dimethylpropan-1-amine
CID 166829943
2-[(27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-yl)oxy]-N,N-dimethylethanamine
CID 166830035
(1S,14S)-9,20,21,25-tetramethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene
CID 3038254
13,27-dimethoxy-22-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-7-carboxamide
CID 166829992
(3S,6S)-11-methoxy-13-oxa-4,20-diazatetracyclo[12.2.2.23,6.18,12]henicosa-1(16),8(19),9,11,14,17-hexaene-5,21-dione
CID 10882303

Frequently Asked Questions

What is the IUPAC name of (8S)-13,27-dimethoxy-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16(36),19(35),25,27,32-undecaen-17-yne?
The IUPAC name of (8S)-13,27-dimethoxy-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16(36),19(35),25,27,32-undecaen-17-yne (CID 145282880) is (8S)-13,27-dimethoxy-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16(36),19(35),25,27,32-undecaen-17-yne.
What is the SMILES notation for (8S)-13,27-dimethoxy-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16(36),19(35),25,27,32-undecaen-17-yne?
The canonical SMILES for (8S)-13,27-dimethoxy-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16(36),19(35),25,27,32-undecaen-17-yne is COc1ccc2cc1Oc1c#cc(cc1)CC1NCCc3cc(OC)c4c(c31)Oc1cc3c(cc1O4)CCN[C@H]3C2.
What is the InChIKey of (8S)-13,27-dimethoxy-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16(36),19(35),25,27,32-undecaen-17-yne?
The InChIKey is XVTAUXZUSQREHM-PMCHYTPCSA-N. The full InChI is InChI=1S/C34H30N2O5/c1-37-27-8-5-20-14-25-24-18-30-29(16-21(24)9-11-35-25)40-33-31(38-2)17-22-10-12-36-26(32(22)34(33)41-30)13-19-3-6-23(7-4-19)39-28(27)15-20/h3,5-6,8,15-18,25-26,35-36H,9-14H2,1-2H3/t25-,26?/m0/s1.
What are the key properties of (8S)-13,27-dimethoxy-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16(36),19(35),25,27,32-undecaen-17-yne?
(8S)-13,27-dimethoxy-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16(36),19(35),25,27,32-undecaen-17-yne has a molecular weight of 546.62 g/mol, XLogP of 6.17, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-13,27-dimethoxy-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16(36),19(35),25,27,32-undecaen-17-yne is sourced from PubChem (CID 145282880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).