(1S,2S,8S,9S,13R,21R,25R,33S)-12,34-dimethyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.06,22.08,13.09,21.031,37.019,38]octatriaconta-4,6(22),15(38),16,18,23,27,29,31(37)-nonaene-2,8,18,28-tetrol

C35H35N3O6 — CID 15967563

About (1S,2S,8S,9S,13R,21R,25R,33S)-12,34-dimethyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.06,22.08,13.09,21.031,37.019,38]octatriaconta-4,6(22),15(38),16,18,23,27,29,31(37)-nonaene-2,8,18,28-tetrol

(1S,2S,8S,9S,13R,21R,25R,33S)-12,34-dimethyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.06,22.08,13.09,21.031,37.019,38]octatriaconta-4,6(22),15(38),16,18,23,27,29,31(37)-nonaene-2,8,18,28-tetrol (PubChem CID 15967563) has the molecular formula C35H35N3O6 and a molecular weight of 593.68 g/mol. Its IUPAC name is (1S,2S,8S,9S,13R,21R,25R,33S)-12,34-dimethyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.06,22.08,13.09,21.031,37.019,38]octatriaconta-4,6(22),15(38),16,18,23,27,29,31(37)-nonaene-2,8,18,28-tetrol.

Molecular Properties

• Compound Name: (1S,2S,8S,9S,13R,21R,25R,33S)-12,34-dimethyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.06,22.08,13.09,21.031,37.019,38]octatriaconta-4,6(22),15(38),16,18,23,27,29,31(37)-nonaene-2,8,18,28-tetrol
• PubChem CID: 15967563
• Molecular Formula: C35H35N3O6
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.25
• IUPAC Name: (1S,2S,8S,9S,13R,21R,25R,33S)-12,34-dimethyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.06,22.08,13.09,21.031,37.019,38]octatriaconta-4,6(22),15(38),16,18,23,27,29,31(37)-nonaene-2,8,18,28-tetrol
• SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2nc4c(cc2C[C@@]3(O)[C@@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2C)[C@H]4O5
• InChI: InChI=1S/C35H35N3O6/c1-37-9-7-32-24-16-3-5-20(39)28(24)43-30(32)26-18(14-34(32,41)22(37)12-16)11-19-15-35(42)23-13-17-4-6-21(40)29-25(17)33(35,8-10-38(23)2)31(44-29)27(19)36-26/h3-6,11,22-23,30-31,39-42H,7-10,12-15H2,1-2H3/t22-,23+,30-,31-,32-,33-,34+,35+/m0/s1
• InChIKey: YVKGOBZABLAHGL-IIZVMVTLSA-N
• XLogP: 2.33
• TPSA: 118.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1S,2S,8S,9S,13R,21R,25R,33S)-12,34-dimethyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.06,22.08,13.09,21.031,37.019,38]octatriaconta-4,6(22),15(38),16,18,23,27,29,31(37)-nonaene-2,8,18,28-tetrol?

The IUPAC name of (1S,2S,8S,9S,13R,21R,25R,33S)-12,34-dimethyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.06,22.08,13.09,21.031,37.019,38]octatriaconta-4,6(22),15(38),16,18,23,27,29,31(37)-nonaene-2,8,18,28-tetrol (CID 15967563) is (1S,2S,8S,9S,13R,21R,25R,33S)-12,34-dimethyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.06,22.08,13.09,21.031,37.019,38]octatriaconta-4,6(22),15(38),16,18,23,27,29,31(37)-nonaene-2,8,18,28-tetrol.

What is the SMILES notation for (1S,2S,8S,9S,13R,21R,25R,33S)-12,34-dimethyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.06,22.08,13.09,21.031,37.019,38]octatriaconta-4,6(22),15(38),16,18,23,27,29,31(37)-nonaene-2,8,18,28-tetrol?

The canonical SMILES for (1S,2S,8S,9S,13R,21R,25R,33S)-12,34-dimethyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.06,22.08,13.09,21.031,37.019,38]octatriaconta-4,6(22),15(38),16,18,23,27,29,31(37)-nonaene-2,8,18,28-tetrol is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2nc4c(cc2C[C@@]3(O)[C@@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2C)[C@H]4O5.

What is the InChIKey of (1S,2S,8S,9S,13R,21R,25R,33S)-12,34-dimethyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.06,22.08,13.09,21.031,37.019,38]octatriaconta-4,6(22),15(38),16,18,23,27,29,31(37)-nonaene-2,8,18,28-tetrol?

The InChIKey is YVKGOBZABLAHGL-IIZVMVTLSA-N. The full InChI is InChI=1S/C35H35N3O6/c1-37-9-7-32-24-16-3-5-20(39)28(24)43-30(32)26-18(14-34(32,41)22(37)12-16)11-19-15-35(42)23-13-17-4-6-21(40)29-25(17)33(35,8-10-38(23)2)31(44-29)27(19)36-26/h3-6,11,22-23,30-31,39-42H,7-10,12-15H2,1-2H3/t22-,23+,30-,31-,32-,33-,34+,35+/m0/s1.

What are the key properties of (1S,2S,8S,9S,13R,21R,25R,33S)-12,34-dimethyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.06,22.08,13.09,21.031,37.019,38]octatriaconta-4,6(22),15(38),16,18,23,27,29,31(37)-nonaene-2,8,18,28-tetrol?

(1S,2S,8S,9S,13R,21R,25R,33S)-12,34-dimethyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.06,22.08,13.09,21.031,37.019,38]octatriaconta-4,6(22),15(38),16,18,23,27,29,31(37)-nonaene-2,8,18,28-tetrol has a molecular weight of 593.68 g/mol, XLogP of 2.33, 0 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,8S,9S,13R,21R,25R,33S)-12,34-dimethyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.06,22.08,13.09,21.031,37.019,38]octatriaconta-4,6(22),15(38),16,18,23,27,29,31(37)-nonaene-2,8,18,28-tetrol is sourced from PubChem (CID 15967563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).