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

C45H55N9O6 — CID 53232945

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

(3R,9S,12S,18S,21R,23R,28R)-9-(2-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclobutane]-2,8,11,14,17,20-hexone (PubChem CID 53232945) has the molecular formula C45H55N9O6 and a molecular weight of 817.99 g/mol. Its IUPAC name is (3R,9S,12S,18S,21R,23R,28R)-9-(2-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclobutane]-2,8,11,14,17,20-hexone.

Molecular Properties

• Compound Name: (3R,9S,12S,18S,21R,23R,28R)-9-(2-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclobutane]-2,8,11,14,17,20-hexone
• PubChem CID: 53232945
• Molecular Formula: C45H55N9O6
• Molecular Weight: 817.99 g/mol
• Exact Mass: 817.43
• IUPAC Name: (3R,9S,12S,18S,21R,23R,28R)-9-(2-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclobutane]-2,8,11,14,17,20-hexone
• SMILES: NCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2(CCC2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2C[C@H]3CCCC[C@H]3N2C(=O)[C@H]2CCCN2C1=O
• InChI: InChI=1S/C45H55N9O6/c46-19-16-33-42(58)53-20-7-15-37(53)43(59)54-36-14-6-1-9-26(36)23-38(54)41(57)50-35(22-28-25-48-32-13-5-3-11-30(28)32)40(56)52-45(17-8-18-45)44(60)51-34(39(55)49-33)21-27-24-47-31-12-4-2-10-29(27)31/h2-5,10-13,24-26,33-38,47-48H,1,6-9,14-23,46H2,(H,49,55)(H,50,57)(H,51,60)(H,52,56)/t26-,33+,34+,35+,36-,37-,38-/m1/s1
• InChIKey: ZJIIEZJSQJOCDT-VBBUBCEASA-N
• XLogP: 2.44
• TPSA: 214.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.99
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3R,9S,12S,18S,21R,23R,28R)-9-(2-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclobutane]-2,8,11,14,17,20-hexone (CID 53232945) is (3R,9S,12S,18S,21R,23R,28R)-9-(2-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclobutane]-2,8,11,14,17,20-hexone.

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

The canonical SMILES for (3R,9S,12S,18S,21R,23R,28R)-9-(2-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclobutane]-2,8,11,14,17,20-hexone is NCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2(CCC2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2C[C@H]3CCCC[C@H]3N2C(=O)[C@H]2CCCN2C1=O.

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

The InChIKey is ZJIIEZJSQJOCDT-VBBUBCEASA-N. The full InChI is InChI=1S/C45H55N9O6/c46-19-16-33-42(58)53-20-7-15-37(53)43(59)54-36-14-6-1-9-26(36)23-38(54)41(57)50-35(22-28-25-48-32-13-5-3-11-30(28)32)40(56)52-45(17-8-18-45)44(60)51-34(39(55)49-33)21-27-24-47-31-12-4-2-10-29(27)31/h2-5,10-13,24-26,33-38,47-48H,1,6-9,14-23,46H2,(H,49,55)(H,50,57)(H,51,60)(H,52,56)/t26-,33+,34+,35+,36-,37-,38-/m1/s1.

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

(3R,9S,12S,18S,21R,23R,28R)-9-(2-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclobutane]-2,8,11,14,17,20-hexone has a molecular weight of 817.99 g/mol, XLogP of 2.44, 6 rotatable bonds, 7 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-(2-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclobutane]-2,8,11,14,17,20-hexone is sourced from PubChem (CID 53232945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).