(3R,9S,12S,18S,21S,23S,28S)-9-(1-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'-cyclopentane]-2,8,11,14,17,20-hexone

C46H57N9O6 — CID 53244433

About (3R,9S,12S,18S,21S,23S,28S)-9-(1-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'-cyclopentane]-2,8,11,14,17,20-hexone

(3R,9S,12S,18S,21S,23S,28S)-9-(1-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'-cyclopentane]-2,8,11,14,17,20-hexone (PubChem CID 53244433) has the molecular formula C46H57N9O6 and a molecular weight of 832.02 g/mol. Its IUPAC name is (3R,9S,12S,18S,21S,23S,28S)-9-(1-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'-cyclopentane]-2,8,11,14,17,20-hexone.

Molecular Properties

• Compound Name: (3R,9S,12S,18S,21S,23S,28S)-9-(1-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'-cyclopentane]-2,8,11,14,17,20-hexone
• PubChem CID: 53244433
• Molecular Formula: C46H57N9O6
• Molecular Weight: 832.02 g/mol
• Exact Mass: 831.44
• IUPAC Name: (3R,9S,12S,18S,21S,23S,28S)-9-(1-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'-cyclopentane]-2,8,11,14,17,20-hexone
• SMILES: CC(N)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2(CCCC2)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/C46H57N9O6/c1-26(47)39-44(60)54-20-10-17-37(54)43(59)55-36-16-7-2-11-27(36)23-38(55)42(58)50-35(22-29-25-49-33-15-6-4-13-31(29)33)41(57)53-46(18-8-9-19-46)45(61)51-34(40(56)52-39)21-28-24-48-32-14-5-3-12-30(28)32/h3-6,12-15,24-27,34-39,48-49H,2,7-11,16-23,47H2,1H3,(H,50,58)(H,51,61)(H,52,56)(H,53,57)/t26?,27-,34-,35-,36-,37+,38-,39-/m0/s1
• InChIKey: YWFOXBAYQZFQPK-MOUXSAOMSA-N
• XLogP: 2.83
• TPSA: 214.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.02
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,9S,12S,18S,21S,23S,28S)-9-(1-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'-cyclopentane]-2,8,11,14,17,20-hexone?

The IUPAC name of (3R,9S,12S,18S,21S,23S,28S)-9-(1-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'-cyclopentane]-2,8,11,14,17,20-hexone (CID 53244433) is (3R,9S,12S,18S,21S,23S,28S)-9-(1-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'-cyclopentane]-2,8,11,14,17,20-hexone.

What is the SMILES notation for (3R,9S,12S,18S,21S,23S,28S)-9-(1-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'-cyclopentane]-2,8,11,14,17,20-hexone?

The canonical SMILES for (3R,9S,12S,18S,21S,23S,28S)-9-(1-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'-cyclopentane]-2,8,11,14,17,20-hexone is CC(N)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2(CCCC2)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,21S,23S,28S)-9-(1-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'-cyclopentane]-2,8,11,14,17,20-hexone?

The InChIKey is YWFOXBAYQZFQPK-MOUXSAOMSA-N. The full InChI is InChI=1S/C46H57N9O6/c1-26(47)39-44(60)54-20-10-17-37(54)43(59)55-36-16-7-2-11-27(36)23-38(55)42(58)50-35(22-29-25-49-33-15-6-4-13-31(29)33)41(57)53-46(18-8-9-19-46)45(61)51-34(40(56)52-39)21-28-24-48-32-14-5-3-12-30(28)32/h3-6,12-15,24-27,34-39,48-49H,2,7-11,16-23,47H2,1H3,(H,50,58)(H,51,61)(H,52,56)(H,53,57)/t26?,27-,34-,35-,36-,37+,38-,39-/m0/s1.

What are the key properties of (3R,9S,12S,18S,21S,23S,28S)-9-(1-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'-cyclopentane]-2,8,11,14,17,20-hexone?

(3R,9S,12S,18S,21S,23S,28S)-9-(1-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'-cyclopentane]-2,8,11,14,17,20-hexone has a molecular weight of 832.02 g/mol, XLogP of 2.83, 5 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,9S,12S,18S,21S,23S,28S)-9-(1-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'-cyclopentane]-2,8,11,14,17,20-hexone is sourced from PubChem (CID 53244433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).