methyl (1R,14S)-20-(hydroxymethyl)-21,25-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-dodecaene-6-carboxylate

C39H42N2O7 — CID 177273515

IUPACmethyl (1R,14S)-20-(hydroxymethyl)-21,25-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-dodecaene-6-carboxylate
SMILESCOC(=O)c1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(CO)c(OC)c3Oc3cc4c(cc3OC)CCN(C)[C@@H]4C2)CCN1C
InChIInChI=1S/C39H42N2O7/c1-40-14-12-25-20-34(44-3)35-21-30(25)31(40)17-24-8-11-29(39(43)46-5)33(18-24)47-28-9-6-23(7-10-28)16-32-36-26(13-15-41(32)2)19-27(22-42)37(45-4)38(36)48-35/h6-11,18-21,31-32,42H,12-17,22H2,1-5H3/t31-,32+/m1/s1
InChIKeyHIFAQDPYQALRGT-ZWXJPIIXSA-N
MW650.77 g/mol
LogP6.42
Rot. Bonds4

About methyl (1R,14S)-20-(hydroxymethyl)-21,25-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-dodecaene-6-carboxylate

methyl (1R,14S)-20-(hydroxymethyl)-21,25-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-dodecaene-6-carboxylate (PubChem CID 177273515) has the molecular formula C39H42N2O7 and a molecular weight of 650.77 g/mol. Its IUPAC name is methyl (1R,14S)-20-(hydroxymethyl)-21,25-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-dodecaene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,14S)-20-(hydroxymethyl)-21,25-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-dodecaene-6-carboxylate
PubChem CID177273515
Molecular FormulaC39H42N2O7
Molecular Weight650.77 g/mol
Exact Mass650.30
IUPAC Namemethyl (1R,14S)-20-(hydroxymethyl)-21,25-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-dodecaene-6-carboxylate
SMILESCOC(=O)c1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(CO)c(OC)c3Oc3cc4c(cc3OC)CCN(C)[C@@H]4C2)CCN1C
InChIInChI=1S/C39H42N2O7/c1-40-14-12-25-20-34(44-3)35-21-30(25)31(40)17-24-8-11-29(39(43)46-5)33(18-24)47-28-9-6-23(7-10-28)16-32-36-26(13-15-41(32)2)19-27(22-42)37(45-4)38(36)48-35/h6-11,18-21,31-32,42H,12-17,22H2,1-5H3/t31-,32+/m1/s1
InChIKeyHIFAQDPYQALRGT-ZWXJPIIXSA-N
XLogP6.42
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.77
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (1R,14S)-20-(hydroxymethyl)-21,25-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-dodecaene-6-carboxylate 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

(1R,14S)-N-(1-adamantyl)-20-(hydroxymethyl)-21,25-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-dodecaene-6-carboxamide
CID 177273519
[(1R,14S)-6-cyclopropyl-21,25-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-20-yl]methanol
CID 177273536
[(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
2-[3-[[(14R)-20-(hydroxymethyl)-21,25-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-yl]oxy]propyl]isoindole-1,3-dione
CID 90137568
[(1S,14S)-9,20,25-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-21-yl] naphthalene-1-carboxylate
CID 162648191
(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
(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
(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
(9,20,25-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-21-yl) 2-(dimethylamino)acetate
CID 123167757
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
(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,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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,14S)-20-(hydroxymethyl)-21,25-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-dodecaene-6-carboxylate?
The IUPAC name of methyl (1R,14S)-20-(hydroxymethyl)-21,25-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-dodecaene-6-carboxylate (CID 177273515) is methyl (1R,14S)-20-(hydroxymethyl)-21,25-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-dodecaene-6-carboxylate.
What is the SMILES notation for methyl (1R,14S)-20-(hydroxymethyl)-21,25-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-dodecaene-6-carboxylate?
The canonical SMILES for methyl (1R,14S)-20-(hydroxymethyl)-21,25-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-dodecaene-6-carboxylate is COC(=O)c1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(CO)c(OC)c3Oc3cc4c(cc3OC)CCN(C)[C@@H]4C2)CCN1C.
What is the InChIKey of methyl (1R,14S)-20-(hydroxymethyl)-21,25-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-dodecaene-6-carboxylate?
The InChIKey is HIFAQDPYQALRGT-ZWXJPIIXSA-N. The full InChI is InChI=1S/C39H42N2O7/c1-40-14-12-25-20-34(44-3)35-21-30(25)31(40)17-24-8-11-29(39(43)46-5)33(18-24)47-28-9-6-23(7-10-28)16-32-36-26(13-15-41(32)2)19-27(22-42)37(45-4)38(36)48-35/h6-11,18-21,31-32,42H,12-17,22H2,1-5H3/t31-,32+/m1/s1.
What are the key properties of methyl (1R,14S)-20-(hydroxymethyl)-21,25-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-dodecaene-6-carboxylate?
methyl (1R,14S)-20-(hydroxymethyl)-21,25-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-dodecaene-6-carboxylate has a molecular weight of 650.77 g/mol, XLogP of 6.42, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,14S)-20-(hydroxymethyl)-21,25-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-dodecaene-6-carboxylate is sourced from PubChem (CID 177273515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).