(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

C38H42N2O7 — CID 42613691

IUPAC(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
SMILESCOc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(OC)CC3
InChIInChI=1S/C38H42N2O7/c1-39-15-13-25-20-32(42-3)34-22-28(25)29(39)17-23-7-10-27(11-8-23)46-33-19-24(9-12-31(33)41-2)18-30-36-26(14-16-40(30)45-6)21-35(43-4)37(44-5)38(36)47-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1
InChIKeyISBSKKSDTPRNKX-KYJUHHDHSA-N
MW638.76 g/mol
LogP7.09
Rot. Bonds5

About (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

(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 (PubChem CID 42613691) has the molecular formula C38H42N2O7 and a molecular weight of 638.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID42613691
Molecular FormulaC38H42N2O7
Molecular Weight638.76 g/mol
Exact Mass638.30
IUPAC Name(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
SMILESCOc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(OC)CC3
InChIInChI=1S/C38H42N2O7/c1-39-15-13-25-20-32(42-3)34-22-28(25)29(39)17-23-7-10-27(11-8-23)46-33-19-24(9-12-31(33)41-2)18-30-36-26(14-16-40(30)45-6)21-35(43-4)37(44-5)38(36)47-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1
InChIKeyISBSKKSDTPRNKX-KYJUHHDHSA-N
XLogP7.09
TPSA71.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.76
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (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 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,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
(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
(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
(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
(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
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
(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
2-(9,20,21,25-tetramethoxy-15,30-dimethyl-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-dodecaen-15-yl)acetic acid
CID 78427859
1-(4-ethylpiperazin-1-yl)-3-[(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)oxy]propan-2-ol
CID 123823669

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(OC)CC3.
What is the InChIKey of (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?
The InChIKey is ISBSKKSDTPRNKX-KYJUHHDHSA-N. The full InChI is InChI=1S/C38H42N2O7/c1-39-15-13-25-20-32(42-3)34-22-28(25)29(39)17-23-7-10-27(11-8-23)46-33-19-24(9-12-31(33)41-2)18-30-36-26(14-16-40(30)45-6)21-35(43-4)37(44-5)38(36)47-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 638.76 g/mol, XLogP of 7.09, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 42613691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).