(1S,14S)-21-hydroxy-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-dodecaene-11-sulfonic acid

C37H40N2O9S — CID 130422372

IUPAC(1S,14S)-21-hydroxy-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-dodecaene-11-sulfonic acid
SMILESCOc1cc(S(=O)(=O)O)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIInChI=1S/C37H40N2O9S/c1-38-12-10-22-16-29(44-3)32-19-26(22)27(38)14-21-6-8-25(9-7-21)47-31-18-24(34(49(41,42)43)20-30(31)45-4)15-28-35-23(11-13-39(28)2)17-33(46-5)36(40)37(35)48-32/h6-9,16-20,27-28,40H,10-15H2,1-5H3,(H,41,42,43)/t27-,28-/m0/s1
InChIKeyZXTSIRVSTQSRCI-NSOVKSMOSA-N
MW688.80 g/mol
LogP6.11
Rot. Bonds4

About (1S,14S)-21-hydroxy-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-dodecaene-11-sulfonic acid

(1S,14S)-21-hydroxy-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-dodecaene-11-sulfonic acid (PubChem CID 130422372) has the molecular formula C37H40N2O9S and a molecular weight of 688.80 g/mol. Its IUPAC name is (1S,14S)-21-hydroxy-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-dodecaene-11-sulfonic acid.

Molecular Properties

Compound Name(1S,14S)-21-hydroxy-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-dodecaene-11-sulfonic acid
PubChem CID130422372
Molecular FormulaC37H40N2O9S
Molecular Weight688.80 g/mol
Exact Mass688.25
IUPAC Name(1S,14S)-21-hydroxy-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-dodecaene-11-sulfonic acid
SMILESCOc1cc(S(=O)(=O)O)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIInChI=1S/C37H40N2O9S/c1-38-12-10-22-16-29(44-3)32-19-26(22)27(38)14-21-6-8-25(9-7-21)47-31-18-24(34(49(41,42)43)20-30(31)45-4)15-28-35-23(11-13-39(28)2)17-33(46-5)36(40)37(35)48-32/h6-9,16-20,27-28,40H,10-15H2,1-5H3,(H,41,42,43)/t27-,28-/m0/s1
InChIKeyZXTSIRVSTQSRCI-NSOVKSMOSA-N
XLogP6.11
TPSA127.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.80
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (1S,14S)-21-hydroxy-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-dodecaene-11-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,14S)-21-hydroxy-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-dodecaene-11-sulfonic acid?
The IUPAC name of (1S,14S)-21-hydroxy-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-dodecaene-11-sulfonic acid (CID 130422372) is (1S,14S)-21-hydroxy-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-dodecaene-11-sulfonic acid.
What is the SMILES notation for (1S,14S)-21-hydroxy-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-dodecaene-11-sulfonic acid?
The canonical SMILES for (1S,14S)-21-hydroxy-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-dodecaene-11-sulfonic acid is COc1cc(S(=O)(=O)O)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3.
What is the InChIKey of (1S,14S)-21-hydroxy-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-dodecaene-11-sulfonic acid?
The InChIKey is ZXTSIRVSTQSRCI-NSOVKSMOSA-N. The full InChI is InChI=1S/C37H40N2O9S/c1-38-12-10-22-16-29(44-3)32-19-26(22)27(38)14-21-6-8-25(9-7-21)47-31-18-24(34(49(41,42)43)20-30(31)45-4)15-28-35-23(11-13-39(28)2)17-33(46-5)36(40)37(35)48-32/h6-9,16-20,27-28,40H,10-15H2,1-5H3,(H,41,42,43)/t27-,28-/m0/s1.
What are the key properties of (1S,14S)-21-hydroxy-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-dodecaene-11-sulfonic acid?
(1S,14S)-21-hydroxy-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-dodecaene-11-sulfonic acid has a molecular weight of 688.80 g/mol, XLogP of 6.11, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14S)-21-hydroxy-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-dodecaene-11-sulfonic acid is sourced from PubChem (CID 130422372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).