(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-ol;bis(sulfur trioxide);(1S,14S)-9,20,21-trimethoxy-15,25,30-trimethyl-19-nitro-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(33),19,21,24(32),25,27(31)-dodecaene

C75H81N5O18S2 — CID 157494824

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-ol;bis(sulfur trioxide);(1S,14S)-9,20,21-trimethoxy-15,25,30-trimethyl-19-nitro-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(33),19,21,24(32),25,27(31)-dodecaene

(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-ol;bis(sulfur trioxide);(1S,14S)-9,20,21-trimethoxy-15,25,30-trimethyl-19-nitro-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(33),19,21,24(32),25,27(31)-dodecaene (PubChem CID 157494824) has the molecular formula C75H81N5O18S2 and a molecular weight of 1404.62 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-ol;bis(sulfur trioxide);(1S,14S)-9,20,21-trimethoxy-15,25,30-trimethyl-19-nitro-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(33),19,21,24(32),25,27(31)-dodecaene.

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-ol;bis(sulfur trioxide);(1S,14S)-9,20,21-trimethoxy-15,25,30-trimethyl-19-nitro-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(33),19,21,24(32),25,27(31)-dodecaene
• PubChem CID: 157494824
• Molecular Formula: C75H81N5O18S2
• Molecular Weight: 1404.62 g/mol
• Exact Mass: 1403.50
• 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-ol;bis(sulfur trioxide);(1S,14S)-9,20,21-trimethoxy-15,25,30-trimethyl-19-nitro-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(33),19,21,24(32),25,27(31)-dodecaene
• SMILES: COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(C)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3.COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(C)cc3CCN1C)Oc1c(OC)c(OC)c([N+](=O)[O-])c3c1[C@H](C2)N(C)CC3.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C38H41N3O7.C37H40N2O5.2O3S/c1-22-17-25-13-15-39(2)29-18-23-7-10-26(11-8-23)47-33-20-24(9-12-31(33)44-4)19-30-34-27(14-16-40(30)3)35(41(42)43)37(45-5)38(46-6)36(34)48-32(22)21-28(25)29;1-22-16-25-12-14-38(2)29-17-23-6-9-27(10-7-23)43-33-19-24(8-11-31(33)41-4)18-30-35-26(13-15-39(30)3)20-34(42-5)36(40)37(35)44-32(22)21-28(25)29;2*1-4(2)3/h7-12,17,20-21,29-30H,13-16,18-19H2,1-6H3;6-11,16,19-21,29-30,40H,12-15,17-18H2,1-5H3;;/t2*29-,30-;;/m00../s1
• InChIKey: BXRXQPKTNWMBPC-MJCWQITNSA-N
• XLogP: 12.52
• TPSA: 261.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 6
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1404.62
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-ol;bis(sulfur trioxide);(1S,14S)-9,20,21-trimethoxy-15,25,30-trimethyl-19-nitro-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(33),19,21,24(32),25,27(31)-dodecaene?

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-ol;bis(sulfur trioxide);(1S,14S)-9,20,21-trimethoxy-15,25,30-trimethyl-19-nitro-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(33),19,21,24(32),25,27(31)-dodecaene (CID 157494824) 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-ol;bis(sulfur trioxide);(1S,14S)-9,20,21-trimethoxy-15,25,30-trimethyl-19-nitro-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(33),19,21,24(32),25,27(31)-dodecaene.

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-ol;bis(sulfur trioxide);(1S,14S)-9,20,21-trimethoxy-15,25,30-trimethyl-19-nitro-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(33),19,21,24(32),25,27(31)-dodecaene?

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-ol;bis(sulfur trioxide);(1S,14S)-9,20,21-trimethoxy-15,25,30-trimethyl-19-nitro-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(33),19,21,24(32),25,27(31)-dodecaene is COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(C)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3.COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(C)cc3CCN1C)Oc1c(OC)c(OC)c([N+](=O)[O-])c3c1[C@H](C2)N(C)CC3.O=S(=O)=O.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-ol;bis(sulfur trioxide);(1S,14S)-9,20,21-trimethoxy-15,25,30-trimethyl-19-nitro-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(33),19,21,24(32),25,27(31)-dodecaene?

The InChIKey is BXRXQPKTNWMBPC-MJCWQITNSA-N. The full InChI is InChI=1S/C38H41N3O7.C37H40N2O5.2O3S/c1-22-17-25-13-15-39(2)29-18-23-7-10-26(11-8-23)47-33-20-24(9-12-31(33)44-4)19-30-34-27(14-16-40(30)3)35(41(42)43)37(45-5)38(46-6)36(34)48-32(22)21-28(25)29;1-22-16-25-12-14-38(2)29-17-23-6-9-27(10-7-23)43-33-19-24(8-11-31(33)41-4)18-30-35-26(13-15-39(30)3)20-34(42-5)36(40)37(35)44-32(22)21-28(25)29;2*1-4(2)3/h7-12,17,20-21,29-30H,13-16,18-19H2,1-6H3;6-11,16,19-21,29-30,40H,12-15,17-18H2,1-5H3;;/t2*29-,30-;;/m00../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-ol;bis(sulfur trioxide);(1S,14S)-9,20,21-trimethoxy-15,25,30-trimethyl-19-nitro-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(33),19,21,24(32),25,27(31)-dodecaene?

(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-ol;bis(sulfur trioxide);(1S,14S)-9,20,21-trimethoxy-15,25,30-trimethyl-19-nitro-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(33),19,21,24(32),25,27(31)-dodecaene has a molecular weight of 1404.62 g/mol, XLogP of 12.52, 6 rotatable bonds, 1 hydrogen bond donors, and 22 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-ol;bis(sulfur trioxide);(1S,14S)-9,20,21-trimethoxy-15,25,30-trimethyl-19-nitro-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(33),19,21,24(32),25,27(31)-dodecaene is sourced from PubChem (CID 157494824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).