15,16,21-trimethoxy-10-methyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13,15,17(35),19,21,23(34),29,32-dodecaen-4-ol

C36H38N2O6 — CID 162918005

IUPAC15,16,21-trimethoxy-10-methyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13,15,17(35),19,21,23(34),29,32-dodecaen-4-ol
SMILESCOc1cc2c3c(c1)Oc1c(OC)c(OC)cc4c1C(Cc1ccc(O)c(c1)Oc1ccc(cc1)CC3NCC2)N(C)CC4
InChIInChI=1S/C36H38N2O6/c1-38-14-12-24-19-32(41-3)35(42-4)36-34(24)28(38)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-27-33-23(11-13-37-27)18-26(40-2)20-31(33)44-36/h5-10,17-20,27-28,37,39H,11-16H2,1-4H3
InChIKeyDYGNICRHRUENKM-UHFFFAOYSA-N
MW594.71 g/mol
LogP6.52
Rot. Bonds3

About 15,16,21-trimethoxy-10-methyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13,15,17(35),19,21,23(34),29,32-dodecaen-4-ol

15,16,21-trimethoxy-10-methyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13,15,17(35),19,21,23(34),29,32-dodecaen-4-ol (PubChem CID 162918005) has the molecular formula C36H38N2O6 and a molecular weight of 594.71 g/mol. Its IUPAC name is 15,16,21-trimethoxy-10-methyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13,15,17(35),19,21,23(34),29,32-dodecaen-4-ol.

Molecular Properties

Compound Name15,16,21-trimethoxy-10-methyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13,15,17(35),19,21,23(34),29,32-dodecaen-4-ol
PubChem CID162918005
Molecular FormulaC36H38N2O6
Molecular Weight594.71 g/mol
Exact Mass594.27
IUPAC Name15,16,21-trimethoxy-10-methyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13,15,17(35),19,21,23(34),29,32-dodecaen-4-ol
SMILESCOc1cc2c3c(c1)Oc1c(OC)c(OC)cc4c1C(Cc1ccc(O)c(c1)Oc1ccc(cc1)CC3NCC2)N(C)CC4
InChIInChI=1S/C36H38N2O6/c1-38-14-12-24-19-32(41-3)35(42-4)36-34(24)28(38)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-27-33-23(11-13-37-27)18-26(40-2)20-31(33)44-36/h5-10,17-20,27-28,37,39H,11-16H2,1-4H3
InChIKeyDYGNICRHRUENKM-UHFFFAOYSA-N
XLogP6.52
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.71
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 15,16,21-trimethoxy-10-methyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13,15,17(35),19,21,23(34),29,32-dodecaen-4-ol with MolForge

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Related Compounds

ethane;(9S,27S)-4,15,16,21-tetramethoxy-10,26-dimethyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13,15,17(35),19,21,23(34),29,32-dodecaene
CID 123133944
(1R,14S)-20,21-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6,25-diol
CID 102148182
(1R,14S)-20,21,25-trimethoxy-15,30-dimethyl-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),18,20,22(33),24,26,31-dodecaen-9-ol;hydrochloride
CID 154828006
(1S,14R)-20,21-dimethoxy-15,30-dimethyl-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),18,20,22(33),24(32),25,27(31)-dodecaen-9-ol
CID 71056957
(1R,14S)-21-hydroperoxy-20,25-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-6-ol;sulfuric acid
CID 71453366
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
(1S,14S)-25-(hydroxymethyl)-9,20-dimethoxy-15,30-dimethyl-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),18,20,22(33),24,26,31-dodecaen-21-ol;(1S,14R)-25-(hydroxymethyl)-20,21-dimethoxy-15,30-dimethyl-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),18,20,22(33),24,26,31-dodecaen-9-ol;[(1S,14R)-9,20,21-trimethoxy-15,30-dimethyl-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),18,20,22(33),24,26,31-dodecaen-25-yl]methanol;[(1S,14S)-9,20,21-trimethoxy-15,30-dimethyl-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),18,20,22(33),24,26,31-dodecaen-25-yl]methanol
CID 159027487
(14S)-20,21,25-trimethoxy-9,15,30-trimethyl-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),18,20,22(33),24,26,31-dodecaene
CID 66804344
(3S,21S)-10,14,15-trimethoxy-4,20-dimethyl-28-oxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(32),7(36),8,10,13(35),14,16,23(34),24,26,29(33),30-dodecaen-26-ol
CID 163012375
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
(9R,27R)-4,15,21-trimethoxy-10,26-dimethyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13,15,17(35),19(34),20,22,29,32-dodecaene-16,20-diol
CID 162985076
9,10,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene
CID 628519

Frequently Asked Questions

What is the IUPAC name of 15,16,21-trimethoxy-10-methyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13,15,17(35),19,21,23(34),29,32-dodecaen-4-ol?
The IUPAC name of 15,16,21-trimethoxy-10-methyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13,15,17(35),19,21,23(34),29,32-dodecaen-4-ol (CID 162918005) is 15,16,21-trimethoxy-10-methyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13,15,17(35),19,21,23(34),29,32-dodecaen-4-ol.
What is the SMILES notation for 15,16,21-trimethoxy-10-methyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13,15,17(35),19,21,23(34),29,32-dodecaen-4-ol?
The canonical SMILES for 15,16,21-trimethoxy-10-methyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13,15,17(35),19,21,23(34),29,32-dodecaen-4-ol is COc1cc2c3c(c1)Oc1c(OC)c(OC)cc4c1C(Cc1ccc(O)c(c1)Oc1ccc(cc1)CC3NCC2)N(C)CC4.
What is the InChIKey of 15,16,21-trimethoxy-10-methyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13,15,17(35),19,21,23(34),29,32-dodecaen-4-ol?
The InChIKey is DYGNICRHRUENKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O6/c1-38-14-12-24-19-32(41-3)35(42-4)36-34(24)28(38)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-27-33-23(11-13-37-27)18-26(40-2)20-31(33)44-36/h5-10,17-20,27-28,37,39H,11-16H2,1-4H3.
What are the key properties of 15,16,21-trimethoxy-10-methyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13,15,17(35),19,21,23(34),29,32-dodecaen-4-ol?
15,16,21-trimethoxy-10-methyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13,15,17(35),19,21,23(34),29,32-dodecaen-4-ol has a molecular weight of 594.71 g/mol, XLogP of 6.52, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15,16,21-trimethoxy-10-methyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13,15,17(35),19,21,23(34),29,32-dodecaen-4-ol is sourced from PubChem (CID 162918005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).