(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

C35H36N2O6 — CID 90476431

IUPAC(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
SMILESCOc1ccc2cc1Oc1ccc(cc1)C[C@@H]1NCCc3c1cc(OC)c(O)c3Oc1cc3c(cc1OC)CCN[C@H]3C2
InChIInChI=1S/C35H36N2O6/c1-39-29-9-6-21-15-27-25-18-32(30(40-2)17-22(25)10-12-36-27)43-35-24-11-13-37-28(26(24)19-33(41-3)34(35)38)14-20-4-7-23(8-5-20)42-31(29)16-21/h4-9,16-19,27-28,36-38H,10-15H2,1-3H3/t27-,28-/m0/s1
InChIKeyNUYUWVFSDYBTJL-NSOVKSMOSA-N
MW580.68 g/mol
LogP6.18
Rot. Bonds3

About (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

(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 (PubChem CID 90476431) has the molecular formula C35H36N2O6 and a molecular weight of 580.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90476431
Molecular FormulaC35H36N2O6
Molecular Weight580.68 g/mol
Exact Mass580.26
IUPAC Name(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
SMILESCOc1ccc2cc1Oc1ccc(cc1)C[C@@H]1NCCc3c1cc(OC)c(O)c3Oc1cc3c(cc1OC)CCN[C@H]3C2
InChIInChI=1S/C35H36N2O6/c1-39-29-9-6-21-15-27-25-18-32(30(40-2)17-22(25)10-12-36-27)43-35-24-11-13-37-28(26(24)19-33(41-3)34(35)38)14-20-4-7-23(8-5-20)42-31(29)16-21/h4-9,16-19,27-28,36-38H,10-15H2,1-3H3/t27-,28-/m0/s1
InChIKeyNUYUWVFSDYBTJL-NSOVKSMOSA-N
XLogP6.18
TPSA90.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.68
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

[(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
(1R,14R)-9,21,26-trimethoxy-15,31-dimethyl-7,24-dioxa-15,31-diazaheptacyclo[23.6.2.23,6.18,12.014,19.018,23.028,32]hexatriaconta-3(36),4,6(35),8,10,12(34),18(23),19,21,25,27,32-dodecaen-22-ol
CID 3085090
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
5,20-dimethoxy-11,26-dimethyl-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-dodecaene-4,31-diol
CID 14312930
(1S,14R)-9,20,25-trimethoxy-15,30-dimethyl-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-dodecaen-21-ol
CID 11911288
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
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
(1R,14R)-20,25-dimethoxy-15,30-dimethyl-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-9,21-diol
CID 11911960
2-[15-(carboxymethyl)-21-hydroxy-9,20,25-trimethoxy-15,30-dimethyl-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-dodecaen-30-yl]acetic acid
CID 78427331
(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
(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
(12R,25S)-4,5,20,31-tetramethoxy-11,26-dimethyl-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-30-ol
CID 162943306

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1NCCc3c1cc(OC)c(O)c3Oc1cc3c(cc1OC)CCN[C@H]3C2.
What is the InChIKey of (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?
The InChIKey is NUYUWVFSDYBTJL-NSOVKSMOSA-N. The full InChI is InChI=1S/C35H36N2O6/c1-39-29-9-6-21-15-27-25-18-32(30(40-2)17-22(25)10-12-36-27)43-35-24-11-13-37-28(26(24)19-33(41-3)34(35)38)14-20-4-7-23(8-5-20)42-31(29)16-21/h4-9,16-19,27-28,36-38H,10-15H2,1-3H3/t27-,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 580.68 g/mol, XLogP of 6.18, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90476431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).