(1R,5S,8S,11S,14S,20R,23S,26S,29S,32R,35S)-8,26-bis(3-aminopropyl)-20-benzyl-5,23-bis(2-methylpropyl)-35-phenylmethoxy-11,29-di(propan-2-yl)-36-oxa-3,6,9,12,18,21,24,27,30-nonazatricyclo[30.3.1.014,18]hexatriacontane-4,7,10,13,19,22,25,28,31-nonone;bis(2,2,2-trifluoroacetic acid)

C64H95F6N11O15 — CID 53348961

About (1R,5S,8S,11S,14S,20R,23S,26S,29S,32R,35S)-8,26-bis(3-aminopropyl)-20-benzyl-5,23-bis(2-methylpropyl)-35-phenylmethoxy-11,29-di(propan-2-yl)-36-oxa-3,6,9,12,18,21,24,27,30-nonazatricyclo[30.3.1.014,18]hexatriacontane-4,7,10,13,19,22,25,28,31-nonone;bis(2,2,2-trifluoroacetic acid)

(1R,5S,8S,11S,14S,20R,23S,26S,29S,32R,35S)-8,26-bis(3-aminopropyl)-20-benzyl-5,23-bis(2-methylpropyl)-35-phenylmethoxy-11,29-di(propan-2-yl)-36-oxa-3,6,9,12,18,21,24,27,30-nonazatricyclo[30.3.1.014,18]hexatriacontane-4,7,10,13,19,22,25,28,31-nonone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 53348961) has the molecular formula C64H95F6N11O15 and a molecular weight of 1372.51 g/mol. Its IUPAC name is (1R,5S,8S,11S,14S,20R,23S,26S,29S,32R,35S)-8,26-bis(3-aminopropyl)-20-benzyl-5,23-bis(2-methylpropyl)-35-phenylmethoxy-11,29-di(propan-2-yl)-36-oxa-3,6,9,12,18,21,24,27,30-nonazatricyclo[30.3.1.014,18]hexatriacontane-4,7,10,13,19,22,25,28,31-nonone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (1R,5S,8S,11S,14S,20R,23S,26S,29S,32R,35S)-8,26-bis(3-aminopropyl)-20-benzyl-5,23-bis(2-methylpropyl)-35-phenylmethoxy-11,29-di(propan-2-yl)-36-oxa-3,6,9,12,18,21,24,27,30-nonazatricyclo[30.3.1.014,18]hexatriacontane-4,7,10,13,19,22,25,28,31-nonone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 53348961
• Molecular Formula: C64H95F6N11O15
• Molecular Weight: 1372.51 g/mol
• Exact Mass: 1371.69
• IUPAC Name: (1R,5S,8S,11S,14S,20R,23S,26S,29S,32R,35S)-8,26-bis(3-aminopropyl)-20-benzyl-5,23-bis(2-methylpropyl)-35-phenylmethoxy-11,29-di(propan-2-yl)-36-oxa-3,6,9,12,18,21,24,27,30-nonazatricyclo[30.3.1.014,18]hexatriacontane-4,7,10,13,19,22,25,28,31-nonone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CC[C@H](OCc3ccccc3)[C@@H](CNC1=O)O2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C60H93N11O11.2C2HF3O2/c1-35(2)30-43-52(72)63-33-49-47(81-34-40-20-13-10-14-21-40)25-26-48(82-49)57(77)70-51(38(7)8)59(79)65-42(23-16-28-62)54(74)67-44(31-36(3)4)55(75)68-45(32-39-18-11-9-12-19-39)60(80)71-29-17-24-46(71)56(76)69-50(37(5)6)58(78)64-41(22-15-27-61)53(73)66-43;2*3-2(4,5)1(6)7/h9-14,18-21,35-38,41-51H,15-17,22-34,61-62H2,1-8H3,(H,63,72)(H,64,78)(H,65,79)(H,66,73)(H,67,74)(H,68,75)(H,69,76)(H,70,77);2*(H,6,7)/t41-,42-,43-,44-,45+,46-,47-,48+,49+,50-,51-;;/m0../s1
• InChIKey: WUAALGFCWPTHAN-LWPNQJIKSA-N
• XLogP: 3.03
• TPSA: 398.21 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1372.51
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (1R,5S,8S,11S,14S,20R,23S,26S,29S,32R,35S)-8,26-bis(3-aminopropyl)-20-benzyl-5,23-bis(2-methylpropyl)-35-phenylmethoxy-11,29-di(propan-2-yl)-36-oxa-3,6,9,12,18,21,24,27,30-nonazatricyclo[30.3.1.014,18]hexatriacontane-4,7,10,13,19,22,25,28,31-nonone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (1R,5S,8S,11S,14S,20R,23S,26S,29S,32R,35S)-8,26-bis(3-aminopropyl)-20-benzyl-5,23-bis(2-methylpropyl)-35-phenylmethoxy-11,29-di(propan-2-yl)-36-oxa-3,6,9,12,18,21,24,27,30-nonazatricyclo[30.3.1.014,18]hexatriacontane-4,7,10,13,19,22,25,28,31-nonone;bis(2,2,2-trifluoroacetic acid) (CID 53348961) is (1R,5S,8S,11S,14S,20R,23S,26S,29S,32R,35S)-8,26-bis(3-aminopropyl)-20-benzyl-5,23-bis(2-methylpropyl)-35-phenylmethoxy-11,29-di(propan-2-yl)-36-oxa-3,6,9,12,18,21,24,27,30-nonazatricyclo[30.3.1.014,18]hexatriacontane-4,7,10,13,19,22,25,28,31-nonone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (1R,5S,8S,11S,14S,20R,23S,26S,29S,32R,35S)-8,26-bis(3-aminopropyl)-20-benzyl-5,23-bis(2-methylpropyl)-35-phenylmethoxy-11,29-di(propan-2-yl)-36-oxa-3,6,9,12,18,21,24,27,30-nonazatricyclo[30.3.1.014,18]hexatriacontane-4,7,10,13,19,22,25,28,31-nonone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (1R,5S,8S,11S,14S,20R,23S,26S,29S,32R,35S)-8,26-bis(3-aminopropyl)-20-benzyl-5,23-bis(2-methylpropyl)-35-phenylmethoxy-11,29-di(propan-2-yl)-36-oxa-3,6,9,12,18,21,24,27,30-nonazatricyclo[30.3.1.014,18]hexatriacontane-4,7,10,13,19,22,25,28,31-nonone;bis(2,2,2-trifluoroacetic acid) is CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CC[C@H](OCc3ccccc3)[C@@H](CNC1=O)O2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (1R,5S,8S,11S,14S,20R,23S,26S,29S,32R,35S)-8,26-bis(3-aminopropyl)-20-benzyl-5,23-bis(2-methylpropyl)-35-phenylmethoxy-11,29-di(propan-2-yl)-36-oxa-3,6,9,12,18,21,24,27,30-nonazatricyclo[30.3.1.014,18]hexatriacontane-4,7,10,13,19,22,25,28,31-nonone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is WUAALGFCWPTHAN-LWPNQJIKSA-N. The full InChI is InChI=1S/C60H93N11O11.2C2HF3O2/c1-35(2)30-43-52(72)63-33-49-47(81-34-40-20-13-10-14-21-40)25-26-48(82-49)57(77)70-51(38(7)8)59(79)65-42(23-16-28-62)54(74)67-44(31-36(3)4)55(75)68-45(32-39-18-11-9-12-19-39)60(80)71-29-17-24-46(71)56(76)69-50(37(5)6)58(78)64-41(22-15-27-61)53(73)66-43;2*3-2(4,5)1(6)7/h9-14,18-21,35-38,41-51H,15-17,22-34,61-62H2,1-8H3,(H,63,72)(H,64,78)(H,65,79)(H,66,73)(H,67,74)(H,68,75)(H,69,76)(H,70,77);2*(H,6,7)/t41-,42-,43-,44-,45+,46-,47-,48+,49+,50-,51-;;/m0../s1.

What are the key properties of (1R,5S,8S,11S,14S,20R,23S,26S,29S,32R,35S)-8,26-bis(3-aminopropyl)-20-benzyl-5,23-bis(2-methylpropyl)-35-phenylmethoxy-11,29-di(propan-2-yl)-36-oxa-3,6,9,12,18,21,24,27,30-nonazatricyclo[30.3.1.014,18]hexatriacontane-4,7,10,13,19,22,25,28,31-nonone;bis(2,2,2-trifluoroacetic acid)?

(1R,5S,8S,11S,14S,20R,23S,26S,29S,32R,35S)-8,26-bis(3-aminopropyl)-20-benzyl-5,23-bis(2-methylpropyl)-35-phenylmethoxy-11,29-di(propan-2-yl)-36-oxa-3,6,9,12,18,21,24,27,30-nonazatricyclo[30.3.1.014,18]hexatriacontane-4,7,10,13,19,22,25,28,31-nonone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1372.51 g/mol, XLogP of 3.03, 17 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,8S,11S,14S,20R,23S,26S,29S,32R,35S)-8,26-bis(3-aminopropyl)-20-benzyl-5,23-bis(2-methylpropyl)-35-phenylmethoxy-11,29-di(propan-2-yl)-36-oxa-3,6,9,12,18,21,24,27,30-nonazatricyclo[30.3.1.014,18]hexatriacontane-4,7,10,13,19,22,25,28,31-nonone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 53348961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).