(3R,9S,12S,18S,21R,23R,28R)-9-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-12-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone

C44H52F3N7O7 — CID 53233291

About (3R,9S,12S,18S,21R,23R,28R)-9-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-12-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone

(3R,9S,12S,18S,21R,23R,28R)-9-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-12-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone (PubChem CID 53233291) has the molecular formula C44H52F3N7O7 and a molecular weight of 847.94 g/mol. Its IUPAC name is (3R,9S,12S,18S,21R,23R,28R)-9-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-12-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone.

Molecular Properties

• Compound Name: (3R,9S,12S,18S,21R,23R,28R)-9-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-12-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone
• PubChem CID: 53233291
• Molecular Formula: C44H52F3N7O7
• Molecular Weight: 847.94 g/mol
• Exact Mass: 847.39
• IUPAC Name: (3R,9S,12S,18S,21R,23R,28R)-9-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-12-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone
• SMILES: O=C1NC2(CCCC2)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[C@@H](CO)C(=O)N2CCC[C@@H]2C(=O)N2[C@H](C[C@H]3CCCC[C@H]32)C(=O)N[C@H]1Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C44H52F3N7O7/c45-44(46,47)28-15-13-25(14-16-28)20-31-37(56)50-33(24-55)40(59)53-19-7-12-35(53)41(60)54-34-11-4-1-8-26(34)22-36(54)39(58)49-32(21-27-23-48-30-10-3-2-9-29(27)30)38(57)52-43(42(61)51-31)17-5-6-18-43/h2-3,9-10,13-16,23,26,31-36,48,55H,1,4-8,11-12,17-22,24H2,(H,49,58)(H,50,56)(H,51,61)(H,52,57)/t26-,31+,32+,33+,34-,35-,36-/m1/s1
• InChIKey: NGXZWQHVOMLMMW-YYGXUUDHSA-N
• XLogP: 3.01
• TPSA: 193.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.94
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,9S,12S,18S,21R,23R,28R)-9-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-12-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone?

The IUPAC name of (3R,9S,12S,18S,21R,23R,28R)-9-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-12-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone (CID 53233291) is (3R,9S,12S,18S,21R,23R,28R)-9-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-12-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone.

What is the SMILES notation for (3R,9S,12S,18S,21R,23R,28R)-9-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-12-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone?

The canonical SMILES for (3R,9S,12S,18S,21R,23R,28R)-9-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-12-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone is O=C1NC2(CCCC2)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[C@@H](CO)C(=O)N2CCC[C@@H]2C(=O)N2[C@H](C[C@H]3CCCC[C@H]32)C(=O)N[C@H]1Cc1c[nH]c2ccccc12.

What is the InChIKey of (3R,9S,12S,18S,21R,23R,28R)-9-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-12-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone?

The InChIKey is NGXZWQHVOMLMMW-YYGXUUDHSA-N. The full InChI is InChI=1S/C44H52F3N7O7/c45-44(46,47)28-15-13-25(14-16-28)20-31-37(56)50-33(24-55)40(59)53-19-7-12-35(53)41(60)54-34-11-4-1-8-26(34)22-36(54)39(58)49-32(21-27-23-48-30-10-3-2-9-29(27)30)38(57)52-43(42(61)51-31)17-5-6-18-43/h2-3,9-10,13-16,23,26,31-36,48,55H,1,4-8,11-12,17-22,24H2,(H,49,58)(H,50,56)(H,51,61)(H,52,57)/t26-,31+,32+,33+,34-,35-,36-/m1/s1.

What are the key properties of (3R,9S,12S,18S,21R,23R,28R)-9-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-12-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone?

(3R,9S,12S,18S,21R,23R,28R)-9-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-12-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone has a molecular weight of 847.94 g/mol, XLogP of 3.01, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,9S,12S,18S,21R,23R,28R)-9-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-12-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone is sourced from PubChem (CID 53233291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).