(1S,2S,9S,13R,21R,33R)-12,34-bis(cyclopropylmethyl)-7-ethynyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.05,22.08,13.09,21.031,37.019,38]octatriaconta-4(24),5(22),15(38),16,18,27,29,31(37)-octaene-2,18,28-triol

C43H45N3O5 — CID 163771125

About (1S,2S,9S,13R,21R,33R)-12,34-bis(cyclopropylmethyl)-7-ethynyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.05,22.08,13.09,21.031,37.019,38]octatriaconta-4(24),5(22),15(38),16,18,27,29,31(37)-octaene-2,18,28-triol

(1S,2S,9S,13R,21R,33R)-12,34-bis(cyclopropylmethyl)-7-ethynyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.05,22.08,13.09,21.031,37.019,38]octatriaconta-4(24),5(22),15(38),16,18,27,29,31(37)-octaene-2,18,28-triol (PubChem CID 163771125) has the molecular formula C43H45N3O5 and a molecular weight of 683.85 g/mol. Its IUPAC name is (1S,2S,9S,13R,21R,33R)-12,34-bis(cyclopropylmethyl)-7-ethynyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.05,22.08,13.09,21.031,37.019,38]octatriaconta-4(24),5(22),15(38),16,18,27,29,31(37)-octaene-2,18,28-triol.

Molecular Properties

• Compound Name: (1S,2S,9S,13R,21R,33R)-12,34-bis(cyclopropylmethyl)-7-ethynyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.05,22.08,13.09,21.031,37.019,38]octatriaconta-4(24),5(22),15(38),16,18,27,29,31(37)-octaene-2,18,28-triol
• PubChem CID: 163771125
• Molecular Formula: C43H45N3O5
• Molecular Weight: 683.85 g/mol
• Exact Mass: 683.34
• IUPAC Name: (1S,2S,9S,13R,21R,33R)-12,34-bis(cyclopropylmethyl)-7-ethynyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.05,22.08,13.09,21.031,37.019,38]octatriaconta-4(24),5(22),15(38),16,18,27,29,31(37)-octaene-2,18,28-triol
• SMILES: C#CC1Cc2c([nH]c3c2C[C@@]2(O)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)C3O6)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)C13
• InChI: InChI=1S/C43H45N3O5/c1-2-23-15-26-27-18-43(49)31-17-25-8-10-30(48)38-34(25)42(43,12-14-46(31)20-22-5-6-22)40(51-38)36(27)44-35(26)39-41-11-13-45(19-21-3-4-21)28(32(23)41)16-24-7-9-29(47)37(50-39)33(24)41/h1,7-10,21-23,28,31-32,39-40,44,47-49H,3-6,11-20H2/t23?,28-,31-,32?,39+,40?,41+,42+,43-/m1/s1
• InChIKey: MGNOIRJSLVCVLR-ITQZQMIHSA-N
• XLogP: 4.96
• TPSA: 101.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.85
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,9S,13R,21R,33R)-12,34-bis(cyclopropylmethyl)-7-ethynyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.05,22.08,13.09,21.031,37.019,38]octatriaconta-4(24),5(22),15(38),16,18,27,29,31(37)-octaene-2,18,28-triol?

The IUPAC name of (1S,2S,9S,13R,21R,33R)-12,34-bis(cyclopropylmethyl)-7-ethynyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.05,22.08,13.09,21.031,37.019,38]octatriaconta-4(24),5(22),15(38),16,18,27,29,31(37)-octaene-2,18,28-triol (CID 163771125) is (1S,2S,9S,13R,21R,33R)-12,34-bis(cyclopropylmethyl)-7-ethynyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.05,22.08,13.09,21.031,37.019,38]octatriaconta-4(24),5(22),15(38),16,18,27,29,31(37)-octaene-2,18,28-triol.

What is the SMILES notation for (1S,2S,9S,13R,21R,33R)-12,34-bis(cyclopropylmethyl)-7-ethynyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.05,22.08,13.09,21.031,37.019,38]octatriaconta-4(24),5(22),15(38),16,18,27,29,31(37)-octaene-2,18,28-triol?

The canonical SMILES for (1S,2S,9S,13R,21R,33R)-12,34-bis(cyclopropylmethyl)-7-ethynyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.05,22.08,13.09,21.031,37.019,38]octatriaconta-4(24),5(22),15(38),16,18,27,29,31(37)-octaene-2,18,28-triol is C#CC1Cc2c([nH]c3c2C[C@@]2(O)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)C3O6)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)C13.

What is the InChIKey of (1S,2S,9S,13R,21R,33R)-12,34-bis(cyclopropylmethyl)-7-ethynyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.05,22.08,13.09,21.031,37.019,38]octatriaconta-4(24),5(22),15(38),16,18,27,29,31(37)-octaene-2,18,28-triol?

The InChIKey is MGNOIRJSLVCVLR-ITQZQMIHSA-N. The full InChI is InChI=1S/C43H45N3O5/c1-2-23-15-26-27-18-43(49)31-17-25-8-10-30(48)38-34(25)42(43,12-14-46(31)20-22-5-6-22)40(51-38)36(27)44-35(26)39-41-11-13-45(19-21-3-4-21)28(32(23)41)16-24-7-9-29(47)37(50-39)33(24)41/h1,7-10,21-23,28,31-32,39-40,44,47-49H,3-6,11-20H2/t23?,28-,31-,32?,39+,40?,41+,42+,43-/m1/s1.

What are the key properties of (1S,2S,9S,13R,21R,33R)-12,34-bis(cyclopropylmethyl)-7-ethynyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.05,22.08,13.09,21.031,37.019,38]octatriaconta-4(24),5(22),15(38),16,18,27,29,31(37)-octaene-2,18,28-triol?

(1S,2S,9S,13R,21R,33R)-12,34-bis(cyclopropylmethyl)-7-ethynyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.05,22.08,13.09,21.031,37.019,38]octatriaconta-4(24),5(22),15(38),16,18,27,29,31(37)-octaene-2,18,28-triol has a molecular weight of 683.85 g/mol, XLogP of 4.96, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,9S,13R,21R,33R)-12,34-bis(cyclopropylmethyl)-7-ethynyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.05,22.08,13.09,21.031,37.019,38]octatriaconta-4(24),5(22),15(38),16,18,27,29,31(37)-octaene-2,18,28-triol is sourced from PubChem (CID 163771125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).