(1R,9R,10S,12R,13R)-12-(benzylamino)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol;bis(2,2,2-trifluoroacetic acid)

C31H36F6N2O7 — CID 162324639

About (1R,9R,10S,12R,13R)-12-(benzylamino)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol;bis(2,2,2-trifluoroacetic acid)

(1R,9R,10S,12R,13R)-12-(benzylamino)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 162324639) has the molecular formula C31H36F6N2O7 and a molecular weight of 662.62 g/mol. Its IUPAC name is (1R,9R,10S,12R,13R)-12-(benzylamino)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (1R,9R,10S,12R,13R)-12-(benzylamino)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 162324639
• Molecular Formula: C31H36F6N2O7
• Molecular Weight: 662.62 g/mol
• Exact Mass: 662.24
• IUPAC Name: (1R,9R,10S,12R,13R)-12-(benzylamino)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)C[C@@H](NCc1ccccc1)[C@H](O)C3
• InChI: InChI=1S/C27H34N2O3.2C2HF3O2/c30-21-9-8-20-12-25-27(32)14-23(28-16-18-4-2-1-3-5-18)24(31)15-26(27,22(20)13-21)10-11-29(25)17-19-6-7-19;2*3-2(4,5)1(6)7/h1-5,8-9,13,19,23-25,28,30-32H,6-7,10-12,14-17H2;2*(H,6,7)/t23-,24-,25-,26-,27-;;/m1../s1
• InChIKey: XHMROEGHIWIWRL-IQCHEPDZSA-N
• XLogP: 3.98
• TPSA: 150.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.62
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S,12R,13R)-12-(benzylamino)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (1R,9R,10S,12R,13R)-12-(benzylamino)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol;bis(2,2,2-trifluoroacetic acid) (CID 162324639) is (1R,9R,10S,12R,13R)-12-(benzylamino)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (1R,9R,10S,12R,13R)-12-(benzylamino)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (1R,9R,10S,12R,13R)-12-(benzylamino)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)C[C@@H](NCc1ccccc1)[C@H](O)C3.

What is the InChIKey of (1R,9R,10S,12R,13R)-12-(benzylamino)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XHMROEGHIWIWRL-IQCHEPDZSA-N. The full InChI is InChI=1S/C27H34N2O3.2C2HF3O2/c30-21-9-8-20-12-25-27(32)14-23(28-16-18-4-2-1-3-5-18)24(31)15-26(27,22(20)13-21)10-11-29(25)17-19-6-7-19;2*3-2(4,5)1(6)7/h1-5,8-9,13,19,23-25,28,30-32H,6-7,10-12,14-17H2;2*(H,6,7)/t23-,24-,25-,26-,27-;;/m1../s1.

What are the key properties of (1R,9R,10S,12R,13R)-12-(benzylamino)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol;bis(2,2,2-trifluoroacetic acid)?

(1R,9R,10S,12R,13R)-12-(benzylamino)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 662.62 g/mol, XLogP of 3.98, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R,10S,12R,13R)-12-(benzylamino)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 162324639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).