(12Z)-4,22-ditert-butyl-28,35-bis(ethylsulfonyl)-14,26,37,38,39-pentaoxo-8,11,15,18-tetraoxa-1,25-diazaheptacyclo[28.7.1.125,33.02,7.019,24.027,32.031,36]nonatriaconta-2(7),3,5,12,19(24),20,22,27,29,31,33,35-dodecaen-12-olate

C45H45N2O14S2- — CID 132837895

IUPAC(12Z)-4,22-ditert-butyl-28,35-bis(ethylsulfonyl)-14,26,37,38,39-pentaoxo-8,11,15,18-tetraoxa-1,25-diazaheptacyclo[28.7.1.125,33.02,7.019,24.027,32.031,36]nonatriaconta-2(7),3,5,12,19(24),20,22,27,29,31,33,35-dodecaen-12-olate
SMILESCCS(=O)(=O)c1cc2c3c4c(S(=O)(=O)CC)cc5c3c1C(=O)N(C5=O)c1cc(C(C)(C)C)ccc1OCCOC(=O)/C=C(/[O-])OCCOc1ccc(C(C)(C)C)cc1N(C2=O)C4=O
InChIInChI=1S/C45H46N2O14S2/c1-9-62(54,55)32-21-26-37-36-27-22-33(63(56,57)10-2)39(37)43(53)47(40(26)50)29-20-25(45(6,7)8)12-14-31(29)59-16-18-61-35(49)23-34(48)60-17-15-58-30-13-11-24(44(3,4)5)19-28(30)46(41(27)51)42(52)38(32)36/h11-14,19-23,48H,9-10,15-18H2,1-8H3/p-1/b34-23-
InChIKeyMZUKYRDPGJCPKZ-XSVYLIDLSA-M
MW901.99 g/mol
LogP5.16
Rot. Bonds4

About (12Z)-4,22-ditert-butyl-28,35-bis(ethylsulfonyl)-14,26,37,38,39-pentaoxo-8,11,15,18-tetraoxa-1,25-diazaheptacyclo[28.7.1.125,33.02,7.019,24.027,32.031,36]nonatriaconta-2(7),3,5,12,19(24),20,22,27,29,31,33,35-dodecaen-12-olate

(12Z)-4,22-ditert-butyl-28,35-bis(ethylsulfonyl)-14,26,37,38,39-pentaoxo-8,11,15,18-tetraoxa-1,25-diazaheptacyclo[28.7.1.125,33.02,7.019,24.027,32.031,36]nonatriaconta-2(7),3,5,12,19(24),20,22,27,29,31,33,35-dodecaen-12-olate (PubChem CID 132837895) has the molecular formula C45H45N2O14S2- and a molecular weight of 901.99 g/mol. Its IUPAC name is (12Z)-4,22-ditert-butyl-28,35-bis(ethylsulfonyl)-14,26,37,38,39-pentaoxo-8,11,15,18-tetraoxa-1,25-diazaheptacyclo[28.7.1.125,33.02,7.019,24.027,32.031,36]nonatriaconta-2(7),3,5,12,19(24),20,22,27,29,31,33,35-dodecaen-12-olate.

Molecular Properties

Compound Name(12Z)-4,22-ditert-butyl-28,35-bis(ethylsulfonyl)-14,26,37,38,39-pentaoxo-8,11,15,18-tetraoxa-1,25-diazaheptacyclo[28.7.1.125,33.02,7.019,24.027,32.031,36]nonatriaconta-2(7),3,5,12,19(24),20,22,27,29,31,33,35-dodecaen-12-olate
PubChem CID132837895
Molecular FormulaC45H45N2O14S2-
Molecular Weight901.99 g/mol
Exact Mass901.23
IUPAC Name(12Z)-4,22-ditert-butyl-28,35-bis(ethylsulfonyl)-14,26,37,38,39-pentaoxo-8,11,15,18-tetraoxa-1,25-diazaheptacyclo[28.7.1.125,33.02,7.019,24.027,32.031,36]nonatriaconta-2(7),3,5,12,19(24),20,22,27,29,31,33,35-dodecaen-12-olate
SMILESCCS(=O)(=O)c1cc2c3c4c(S(=O)(=O)CC)cc5c3c1C(=O)N(C5=O)c1cc(C(C)(C)C)ccc1OCCOC(=O)/C=C(/[O-])OCCOc1ccc(C(C)(C)C)cc1N(C2=O)C4=O
InChIInChI=1S/C45H46N2O14S2/c1-9-62(54,55)32-21-26-37-36-27-22-33(63(56,57)10-2)39(37)43(53)47(40(26)50)29-20-25(45(6,7)8)12-14-31(29)59-16-18-61-35(49)23-34(48)60-17-15-58-30-13-11-24(44(3,4)5)19-28(30)46(41(27)51)42(52)38(32)36/h11-14,19-23,48H,9-10,15-18H2,1-8H3/p-1/b34-23-
InChIKeyMZUKYRDPGJCPKZ-XSVYLIDLSA-M
XLogP5.16
TPSA220.09 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.99
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (12Z)-4,22-ditert-butyl-28,35-bis(ethylsulfonyl)-14,26,37,38,39-pentaoxo-8,11,15,18-tetraoxa-1,25-diazaheptacyclo[28.7.1.125,33.02,7.019,24.027,32.031,36]nonatriaconta-2(7),3,5,12,19(24),20,22,27,29,31,33,35-dodecaen-12-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12Z)-4,22-ditert-butyl-28,35-bis(ethylsulfonyl)-14,26,37,38,39-pentaoxo-8,11,15,18-tetraoxa-1,25-diazaheptacyclo[28.7.1.125,33.02,7.019,24.027,32.031,36]nonatriaconta-2(7),3,5,12,19(24),20,22,27,29,31,33,35-dodecaen-12-olate?
The IUPAC name of (12Z)-4,22-ditert-butyl-28,35-bis(ethylsulfonyl)-14,26,37,38,39-pentaoxo-8,11,15,18-tetraoxa-1,25-diazaheptacyclo[28.7.1.125,33.02,7.019,24.027,32.031,36]nonatriaconta-2(7),3,5,12,19(24),20,22,27,29,31,33,35-dodecaen-12-olate (CID 132837895) is (12Z)-4,22-ditert-butyl-28,35-bis(ethylsulfonyl)-14,26,37,38,39-pentaoxo-8,11,15,18-tetraoxa-1,25-diazaheptacyclo[28.7.1.125,33.02,7.019,24.027,32.031,36]nonatriaconta-2(7),3,5,12,19(24),20,22,27,29,31,33,35-dodecaen-12-olate.
What is the SMILES notation for (12Z)-4,22-ditert-butyl-28,35-bis(ethylsulfonyl)-14,26,37,38,39-pentaoxo-8,11,15,18-tetraoxa-1,25-diazaheptacyclo[28.7.1.125,33.02,7.019,24.027,32.031,36]nonatriaconta-2(7),3,5,12,19(24),20,22,27,29,31,33,35-dodecaen-12-olate?
The canonical SMILES for (12Z)-4,22-ditert-butyl-28,35-bis(ethylsulfonyl)-14,26,37,38,39-pentaoxo-8,11,15,18-tetraoxa-1,25-diazaheptacyclo[28.7.1.125,33.02,7.019,24.027,32.031,36]nonatriaconta-2(7),3,5,12,19(24),20,22,27,29,31,33,35-dodecaen-12-olate is CCS(=O)(=O)c1cc2c3c4c(S(=O)(=O)CC)cc5c3c1C(=O)N(C5=O)c1cc(C(C)(C)C)ccc1OCCOC(=O)/C=C(/[O-])OCCOc1ccc(C(C)(C)C)cc1N(C2=O)C4=O.
What is the InChIKey of (12Z)-4,22-ditert-butyl-28,35-bis(ethylsulfonyl)-14,26,37,38,39-pentaoxo-8,11,15,18-tetraoxa-1,25-diazaheptacyclo[28.7.1.125,33.02,7.019,24.027,32.031,36]nonatriaconta-2(7),3,5,12,19(24),20,22,27,29,31,33,35-dodecaen-12-olate?
The InChIKey is MZUKYRDPGJCPKZ-XSVYLIDLSA-M. The full InChI is InChI=1S/C45H46N2O14S2/c1-9-62(54,55)32-21-26-37-36-27-22-33(63(56,57)10-2)39(37)43(53)47(40(26)50)29-20-25(45(6,7)8)12-14-31(29)59-16-18-61-35(49)23-34(48)60-17-15-58-30-13-11-24(44(3,4)5)19-28(30)46(41(27)51)42(52)38(32)36/h11-14,19-23,48H,9-10,15-18H2,1-8H3/p-1/b34-23-.
What are the key properties of (12Z)-4,22-ditert-butyl-28,35-bis(ethylsulfonyl)-14,26,37,38,39-pentaoxo-8,11,15,18-tetraoxa-1,25-diazaheptacyclo[28.7.1.125,33.02,7.019,24.027,32.031,36]nonatriaconta-2(7),3,5,12,19(24),20,22,27,29,31,33,35-dodecaen-12-olate?
(12Z)-4,22-ditert-butyl-28,35-bis(ethylsulfonyl)-14,26,37,38,39-pentaoxo-8,11,15,18-tetraoxa-1,25-diazaheptacyclo[28.7.1.125,33.02,7.019,24.027,32.031,36]nonatriaconta-2(7),3,5,12,19(24),20,22,27,29,31,33,35-dodecaen-12-olate has a molecular weight of 901.99 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z)-4,22-ditert-butyl-28,35-bis(ethylsulfonyl)-14,26,37,38,39-pentaoxo-8,11,15,18-tetraoxa-1,25-diazaheptacyclo[28.7.1.125,33.02,7.019,24.027,32.031,36]nonatriaconta-2(7),3,5,12,19(24),20,22,27,29,31,33,35-dodecaen-12-olate is sourced from PubChem (CID 132837895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).