(1R,16R)-9,10,20,24-tetramethoxy-15,29-dimethyl-7,22-dioxa-15,29-diazaheptacyclo[21.6.2.23,6.218,21.18,12.026,30.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18,20,23,25,30,32-dodecaene

C38H42N2O6 — CID 162836469

IUPAC(1R,16R)-9,10,20,24-tetramethoxy-15,29-dimethyl-7,22-dioxa-15,29-diazaheptacyclo[21.6.2.23,6.218,21.18,12.026,30.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18,20,23,25,30,32-dodecaene
SMILESCOc1cc2ccc1Oc1cc3c(cc1OC)CCN(C)[C@@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3
InChIInChI=1S/C38H42N2O6/c1-39-15-13-25-20-33(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-38-36-26(21-35(43-5)37(38)44-6)14-16-40(2)30(36)18-24-9-12-31(46-34)32(19-24)41-3/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m1/s1
InChIKeyKHGZQWZWPVXXTQ-LOYHVIPDSA-N
MW622.76 g/mol
LogP7.16
Rot. Bonds4

About (1R,16R)-9,10,20,24-tetramethoxy-15,29-dimethyl-7,22-dioxa-15,29-diazaheptacyclo[21.6.2.23,6.218,21.18,12.026,30.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18,20,23,25,30,32-dodecaene

(1R,16R)-9,10,20,24-tetramethoxy-15,29-dimethyl-7,22-dioxa-15,29-diazaheptacyclo[21.6.2.23,6.218,21.18,12.026,30.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18,20,23,25,30,32-dodecaene (PubChem CID 162836469) has the molecular formula C38H42N2O6 and a molecular weight of 622.76 g/mol. Its IUPAC name is (1R,16R)-9,10,20,24-tetramethoxy-15,29-dimethyl-7,22-dioxa-15,29-diazaheptacyclo[21.6.2.23,6.218,21.18,12.026,30.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18,20,23,25,30,32-dodecaene.

Molecular Properties

Compound Name(1R,16R)-9,10,20,24-tetramethoxy-15,29-dimethyl-7,22-dioxa-15,29-diazaheptacyclo[21.6.2.23,6.218,21.18,12.026,30.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18,20,23,25,30,32-dodecaene
PubChem CID162836469
Molecular FormulaC38H42N2O6
Molecular Weight622.76 g/mol
Exact Mass622.30
IUPAC Name(1R,16R)-9,10,20,24-tetramethoxy-15,29-dimethyl-7,22-dioxa-15,29-diazaheptacyclo[21.6.2.23,6.218,21.18,12.026,30.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18,20,23,25,30,32-dodecaene
SMILESCOc1cc2ccc1Oc1cc3c(cc1OC)CCN(C)[C@@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3
InChIInChI=1S/C38H42N2O6/c1-39-15-13-25-20-33(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-38-36-26(21-35(43-5)37(38)44-6)14-16-40(2)30(36)18-24-9-12-31(46-34)32(19-24)41-3/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m1/s1
InChIKeyKHGZQWZWPVXXTQ-LOYHVIPDSA-N
XLogP7.16
TPSA61.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.76
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1R,16R)-9,10,20,24-tetramethoxy-15,29-dimethyl-7,22-dioxa-15,29-diazaheptacyclo[21.6.2.23,6.218,21.18,12.026,30.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18,20,23,25,30,32-dodecaene with MolForge

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Related Compounds

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
(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
(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,14S)-9,15,20,21,25-pentamethoxy-30-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),18,20,22(33),24,26,31-dodecaene
CID 42613691
(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
(1S,16R)-10,25-dimethoxy-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-9,21-diol
CID 14947
[(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
CID 118335032
(1S,16S)-10,25-dimethoxy-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-9,21-diol;hydrate
CID 139795508
(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
azane;(1S,16S)-10,25-dimethoxy-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-9,21-diol
CID 66978903
(1S,16R)-9,10,26-trimethoxy-15,31-dimethyl-7,24,34-trioxa-15,31-diazaoctacyclo[19.10.3.23,6.18,12.118,22.025,33.028,32.016,36]octatriaconta-3(38),4,6(37),8(36),9,11,18(35),19,21,25,27,32-dodecaene
CID 162952334
(14S)-9,20,21,25-tetramethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[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 5319785

Frequently Asked Questions

What is the IUPAC name of (1R,16R)-9,10,20,24-tetramethoxy-15,29-dimethyl-7,22-dioxa-15,29-diazaheptacyclo[21.6.2.23,6.218,21.18,12.026,30.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18,20,23,25,30,32-dodecaene?
The IUPAC name of (1R,16R)-9,10,20,24-tetramethoxy-15,29-dimethyl-7,22-dioxa-15,29-diazaheptacyclo[21.6.2.23,6.218,21.18,12.026,30.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18,20,23,25,30,32-dodecaene (CID 162836469) is (1R,16R)-9,10,20,24-tetramethoxy-15,29-dimethyl-7,22-dioxa-15,29-diazaheptacyclo[21.6.2.23,6.218,21.18,12.026,30.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18,20,23,25,30,32-dodecaene.
What is the SMILES notation for (1R,16R)-9,10,20,24-tetramethoxy-15,29-dimethyl-7,22-dioxa-15,29-diazaheptacyclo[21.6.2.23,6.218,21.18,12.026,30.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18,20,23,25,30,32-dodecaene?
The canonical SMILES for (1R,16R)-9,10,20,24-tetramethoxy-15,29-dimethyl-7,22-dioxa-15,29-diazaheptacyclo[21.6.2.23,6.218,21.18,12.026,30.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18,20,23,25,30,32-dodecaene is COc1cc2ccc1Oc1cc3c(cc1OC)CCN(C)[C@@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3.
What is the InChIKey of (1R,16R)-9,10,20,24-tetramethoxy-15,29-dimethyl-7,22-dioxa-15,29-diazaheptacyclo[21.6.2.23,6.218,21.18,12.026,30.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18,20,23,25,30,32-dodecaene?
The InChIKey is KHGZQWZWPVXXTQ-LOYHVIPDSA-N. The full InChI is InChI=1S/C38H42N2O6/c1-39-15-13-25-20-33(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-38-36-26(21-35(43-5)37(38)44-6)14-16-40(2)30(36)18-24-9-12-31(46-34)32(19-24)41-3/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m1/s1.
What are the key properties of (1R,16R)-9,10,20,24-tetramethoxy-15,29-dimethyl-7,22-dioxa-15,29-diazaheptacyclo[21.6.2.23,6.218,21.18,12.026,30.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18,20,23,25,30,32-dodecaene?
(1R,16R)-9,10,20,24-tetramethoxy-15,29-dimethyl-7,22-dioxa-15,29-diazaheptacyclo[21.6.2.23,6.218,21.18,12.026,30.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18,20,23,25,30,32-dodecaene has a molecular weight of 622.76 g/mol, XLogP of 7.16, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,16R)-9,10,20,24-tetramethoxy-15,29-dimethyl-7,22-dioxa-15,29-diazaheptacyclo[21.6.2.23,6.218,21.18,12.026,30.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18,20,23,25,30,32-dodecaene is sourced from PubChem (CID 162836469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).