(3R,9S,12S,18S,21S,23S,28S)-9-(1-aminoethyl)-18-(1H-indol-3-ylmethyl)-12-[(4-methoxyphenyl)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

C45H58N8O7 — CID 53244869

About (3R,9S,12S,18S,21S,23S,28S)-9-(1-aminoethyl)-18-(1H-indol-3-ylmethyl)-12-[(4-methoxyphenyl)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,21S,23S,28S)-9-(1-aminoethyl)-18-(1H-indol-3-ylmethyl)-12-[(4-methoxyphenyl)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 53244869) has the molecular formula C45H58N8O7 and a molecular weight of 823.01 g/mol. Its IUPAC name is (3R,9S,12S,18S,21S,23S,28S)-9-(1-aminoethyl)-18-(1H-indol-3-ylmethyl)-12-[(4-methoxyphenyl)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,21S,23S,28S)-9-(1-aminoethyl)-18-(1H-indol-3-ylmethyl)-12-[(4-methoxyphenyl)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: 53244869
• Molecular Formula: C45H58N8O7
• Molecular Weight: 823.01 g/mol
• Exact Mass: 822.44
• IUPAC Name: (3R,9S,12S,18S,21S,23S,28S)-9-(1-aminoethyl)-18-(1H-indol-3-ylmethyl)-12-[(4-methoxyphenyl)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: COc1ccc(C[C@@H]2NC(=O)C3(CCCC3)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)[C@H]3CCCN3C(=O)[C@H](C(C)N)NC2=O)cc1
• InChI: InChI=1S/C45H58N8O7/c1-26(46)38-43(58)52-21-9-14-36(52)42(57)53-35-13-6-3-10-28(35)24-37(53)41(56)48-34(23-29-25-47-32-12-5-4-11-31(29)32)40(55)51-45(19-7-8-20-45)44(59)49-33(39(54)50-38)22-27-15-17-30(60-2)18-16-27/h4-5,11-12,15-18,25-26,28,33-38,47H,3,6-10,13-14,19-24,46H2,1-2H3,(H,48,56)(H,49,59)(H,50,54)(H,51,55)/t26?,28-,33-,34-,35-,36+,37-,38-/m0/s1
• InChIKey: SBHSEOSMGJUPMH-ABXGTKDCSA-N
• XLogP: 2.36
• TPSA: 208.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.01
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,9S,12S,18S,21S,23S,28S)-9-(1-aminoethyl)-18-(1H-indol-3-ylmethyl)-12-[(4-methoxyphenyl)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,21S,23S,28S)-9-(1-aminoethyl)-18-(1H-indol-3-ylmethyl)-12-[(4-methoxyphenyl)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 53244869) is (3R,9S,12S,18S,21S,23S,28S)-9-(1-aminoethyl)-18-(1H-indol-3-ylmethyl)-12-[(4-methoxyphenyl)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,21S,23S,28S)-9-(1-aminoethyl)-18-(1H-indol-3-ylmethyl)-12-[(4-methoxyphenyl)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,21S,23S,28S)-9-(1-aminoethyl)-18-(1H-indol-3-ylmethyl)-12-[(4-methoxyphenyl)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 COc1ccc(C[C@@H]2NC(=O)C3(CCCC3)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)[C@H]3CCCN3C(=O)[C@H](C(C)N)NC2=O)cc1.

What is the InChIKey of (3R,9S,12S,18S,21S,23S,28S)-9-(1-aminoethyl)-18-(1H-indol-3-ylmethyl)-12-[(4-methoxyphenyl)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 SBHSEOSMGJUPMH-ABXGTKDCSA-N. The full InChI is InChI=1S/C45H58N8O7/c1-26(46)38-43(58)52-21-9-14-36(52)42(57)53-35-13-6-3-10-28(35)24-37(53)41(56)48-34(23-29-25-47-32-12-5-4-11-31(29)32)40(55)51-45(19-7-8-20-45)44(59)49-33(39(54)50-38)22-27-15-17-30(60-2)18-16-27/h4-5,11-12,15-18,25-26,28,33-38,47H,3,6-10,13-14,19-24,46H2,1-2H3,(H,48,56)(H,49,59)(H,50,54)(H,51,55)/t26?,28-,33-,34-,35-,36+,37-,38-/m0/s1.

What are the key properties of (3R,9S,12S,18S,21S,23S,28S)-9-(1-aminoethyl)-18-(1H-indol-3-ylmethyl)-12-[(4-methoxyphenyl)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,21S,23S,28S)-9-(1-aminoethyl)-18-(1H-indol-3-ylmethyl)-12-[(4-methoxyphenyl)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 823.01 g/mol, XLogP of 2.36, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,9S,12S,18S,21S,23S,28S)-9-(1-aminoethyl)-18-(1H-indol-3-ylmethyl)-12-[(4-methoxyphenyl)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 53244869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).