(3R,9S,12S,18S,21S,23S,28S)-9-[2-(2-aminoethyl)-4-hydroxybutyl]-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

C50H65N9O7 — CID 53244618

About (3R,9S,12S,18S,21S,23S,28S)-9-[2-(2-aminoethyl)-4-hydroxybutyl]-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-[2-(2-aminoethyl)-4-hydroxybutyl]-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 53244618) has the molecular formula C50H65N9O7 and a molecular weight of 904.13 g/mol. Its IUPAC name is (3R,9S,12S,18S,21S,23S,28S)-9-[2-(2-aminoethyl)-4-hydroxybutyl]-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-[2-(2-aminoethyl)-4-hydroxybutyl]-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: 53244618
• Molecular Formula: C50H65N9O7
• Molecular Weight: 904.13 g/mol
• Exact Mass: 903.50
• IUPAC Name: (3R,9S,12S,18S,21S,23S,28S)-9-[2-(2-aminoethyl)-4-hydroxybutyl]-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: NCCC(CCO)C[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/C50H65N9O7/c51-21-17-30(18-23-60)24-40-47(64)58-22-9-16-42(58)48(65)59-41-15-6-1-10-31(41)27-43(59)46(63)54-39(26-33-29-53-37-14-5-3-12-35(33)37)45(62)57-50(19-7-8-20-50)49(66)56-38(44(61)55-40)25-32-28-52-36-13-4-2-11-34(32)36/h2-5,11-14,28-31,38-43,52-53,60H,1,6-10,15-27,51H2,(H,54,63)(H,55,61)(H,56,66)(H,57,62)/t30?,31-,38-,39-,40-,41-,42+,43-/m0/s1
• InChIKey: SXUMQUYQFBCBNN-MKEMKTETSA-N
• XLogP: 3.22
• TPSA: 234.85 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.13
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,9S,12S,18S,21S,23S,28S)-9-[2-(2-aminoethyl)-4-hydroxybutyl]-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-[2-(2-aminoethyl)-4-hydroxybutyl]-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 53244618) is (3R,9S,12S,18S,21S,23S,28S)-9-[2-(2-aminoethyl)-4-hydroxybutyl]-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-[2-(2-aminoethyl)-4-hydroxybutyl]-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-[2-(2-aminoethyl)-4-hydroxybutyl]-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 NCCC(CCO)C[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-[2-(2-aminoethyl)-4-hydroxybutyl]-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 SXUMQUYQFBCBNN-MKEMKTETSA-N. The full InChI is InChI=1S/C50H65N9O7/c51-21-17-30(18-23-60)24-40-47(64)58-22-9-16-42(58)48(65)59-41-15-6-1-10-31(41)27-43(59)46(63)54-39(26-33-29-53-37-14-5-3-12-35(33)37)45(62)57-50(19-7-8-20-50)49(66)56-38(44(61)55-40)25-32-28-52-36-13-4-2-11-34(32)36/h2-5,11-14,28-31,38-43,52-53,60H,1,6-10,15-27,51H2,(H,54,63)(H,55,61)(H,56,66)(H,57,62)/t30?,31-,38-,39-,40-,41-,42+,43-/m0/s1.

What are the key properties of (3R,9S,12S,18S,21S,23S,28S)-9-[2-(2-aminoethyl)-4-hydroxybutyl]-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-[2-(2-aminoethyl)-4-hydroxybutyl]-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 904.13 g/mol, XLogP of 3.22, 10 rotatable bonds, 8 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-[2-(2-aminoethyl)-4-hydroxybutyl]-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 53244618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).