[(1S,14S)-9,20-dimethoxy-15,25,30-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(32),25,27(31)-dodecaen-21-yl] acetate;sulfur trioxide

C39H42N2O9S — CID 158182139

About [(1S,14S)-9,20-dimethoxy-15,25,30-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(32),25,27(31)-dodecaen-21-yl] acetate;sulfur trioxide

[(1S,14S)-9,20-dimethoxy-15,25,30-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(32),25,27(31)-dodecaen-21-yl] acetate;sulfur trioxide (PubChem CID 158182139) has the molecular formula C39H42N2O9S and a molecular weight of 714.84 g/mol. Its IUPAC name is [(1S,14S)-9,20-dimethoxy-15,25,30-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(32),25,27(31)-dodecaen-21-yl] acetate;sulfur trioxide.

Molecular Properties

• Compound Name: [(1S,14S)-9,20-dimethoxy-15,25,30-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(32),25,27(31)-dodecaen-21-yl] acetate;sulfur trioxide
• PubChem CID: 158182139
• Molecular Formula: C39H42N2O9S
• Molecular Weight: 714.84 g/mol
• Exact Mass: 714.26
• IUPAC Name: [(1S,14S)-9,20-dimethoxy-15,25,30-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(32),25,27(31)-dodecaen-21-yl] acetate;sulfur trioxide
• SMILES: COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(C)cc3CCN1C)Oc1c(OC(C)=O)c(OC)cc3c1[C@H](C2)N(C)CC3.O=S(=O)=O
• InChI: InChI=1S/C39H42N2O6.O3S/c1-23-17-27-13-15-40(3)31-18-25-7-10-29(11-8-25)46-35-20-26(9-12-33(35)43-5)19-32-37-28(14-16-41(32)4)21-36(44-6)38(45-24(2)42)39(37)47-34(23)22-30(27)31;1-4(2)3/h7-12,17,20-22,31-32H,13-16,18-19H2,1-6H3;/t31-,32-;/m0./s1
• InChIKey: FYSMJPUAQPQYKE-UEMXOEKYSA-N
• XLogP: 6.37
• TPSA: 120.91 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.84
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,14S)-9,20-dimethoxy-15,25,30-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(32),25,27(31)-dodecaen-21-yl] acetate;sulfur trioxide?

The IUPAC name of [(1S,14S)-9,20-dimethoxy-15,25,30-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(32),25,27(31)-dodecaen-21-yl] acetate;sulfur trioxide (CID 158182139) is [(1S,14S)-9,20-dimethoxy-15,25,30-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(32),25,27(31)-dodecaen-21-yl] acetate;sulfur trioxide.

What is the SMILES notation for [(1S,14S)-9,20-dimethoxy-15,25,30-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(32),25,27(31)-dodecaen-21-yl] acetate;sulfur trioxide?

The canonical SMILES for [(1S,14S)-9,20-dimethoxy-15,25,30-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(32),25,27(31)-dodecaen-21-yl] acetate;sulfur trioxide is COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(C)cc3CCN1C)Oc1c(OC(C)=O)c(OC)cc3c1[C@H](C2)N(C)CC3.O=S(=O)=O.

What is the InChIKey of [(1S,14S)-9,20-dimethoxy-15,25,30-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(32),25,27(31)-dodecaen-21-yl] acetate;sulfur trioxide?

The InChIKey is FYSMJPUAQPQYKE-UEMXOEKYSA-N. The full InChI is InChI=1S/C39H42N2O6.O3S/c1-23-17-27-13-15-40(3)31-18-25-7-10-29(11-8-25)46-35-20-26(9-12-33(35)43-5)19-32-37-28(14-16-41(32)4)21-36(44-6)38(45-24(2)42)39(37)47-34(23)22-30(27)31;1-4(2)3/h7-12,17,20-22,31-32H,13-16,18-19H2,1-6H3;/t31-,32-;/m0./s1.

What are the key properties of [(1S,14S)-9,20-dimethoxy-15,25,30-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(32),25,27(31)-dodecaen-21-yl] acetate;sulfur trioxide?

[(1S,14S)-9,20-dimethoxy-15,25,30-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(32),25,27(31)-dodecaen-21-yl] acetate;sulfur trioxide has a molecular weight of 714.84 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,14S)-9,20-dimethoxy-15,25,30-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(32),25,27(31)-dodecaen-21-yl] acetate;sulfur trioxide is sourced from PubChem (CID 158182139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).