(1R,4R,7S,10S,13S,16S,19R)-10-(aminomethyl)-13-cyclohexyl-18-hydroxy-7-[(1S)-1-hydroxyethyl]-4,17-dimethyl-16-propyl-2-oxa-5,8,11,14,17-pentazabicyclo[17.6.0]pentacosane-6,9,12,15-tetrone

C33H60N6O7 — CID 167027532

About (1R,4R,7S,10S,13S,16S,19R)-10-(aminomethyl)-13-cyclohexyl-18-hydroxy-7-[(1S)-1-hydroxyethyl]-4,17-dimethyl-16-propyl-2-oxa-5,8,11,14,17-pentazabicyclo[17.6.0]pentacosane-6,9,12,15-tetrone

(1R,4R,7S,10S,13S,16S,19R)-10-(aminomethyl)-13-cyclohexyl-18-hydroxy-7-[(1S)-1-hydroxyethyl]-4,17-dimethyl-16-propyl-2-oxa-5,8,11,14,17-pentazabicyclo[17.6.0]pentacosane-6,9,12,15-tetrone (PubChem CID 167027532) has the molecular formula C33H60N6O7 and a molecular weight of 652.88 g/mol. Its IUPAC name is (1R,4R,7S,10S,13S,16S,19R)-10-(aminomethyl)-13-cyclohexyl-18-hydroxy-7-[(1S)-1-hydroxyethyl]-4,17-dimethyl-16-propyl-2-oxa-5,8,11,14,17-pentazabicyclo[17.6.0]pentacosane-6,9,12,15-tetrone.

Molecular Properties

• Compound Name: (1R,4R,7S,10S,13S,16S,19R)-10-(aminomethyl)-13-cyclohexyl-18-hydroxy-7-[(1S)-1-hydroxyethyl]-4,17-dimethyl-16-propyl-2-oxa-5,8,11,14,17-pentazabicyclo[17.6.0]pentacosane-6,9,12,15-tetrone
• PubChem CID: 167027532
• Molecular Formula: C33H60N6O7
• Molecular Weight: 652.88 g/mol
• Exact Mass: 652.45
• IUPAC Name: (1R,4R,7S,10S,13S,16S,19R)-10-(aminomethyl)-13-cyclohexyl-18-hydroxy-7-[(1S)-1-hydroxyethyl]-4,17-dimethyl-16-propyl-2-oxa-5,8,11,14,17-pentazabicyclo[17.6.0]pentacosane-6,9,12,15-tetrone
• SMILES: CCC[C@H]1C(=O)N[C@@H](C2CCCCC2)C(=O)N[C@@H](CN)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@H](C)CO[C@@H]2CCCCCC[C@H]2C(O)N1C
• InChI: InChI=1S/C33H60N6O7/c1-5-13-25-30(42)38-28(22-14-9-8-10-15-22)32(44)36-24(18-34)29(41)37-27(21(3)40)31(43)35-20(2)19-46-26-17-12-7-6-11-16-23(26)33(45)39(25)4/h20-28,33,40,45H,5-19,34H2,1-4H3,(H,35,43)(H,36,44)(H,37,41)(H,38,42)/t20-,21+,23-,24+,25+,26-,27+,28+,33?/m1/s1
• InChIKey: QWAYHZUXSRJURR-YIQFHDJGSA-N
• XLogP: 0.65
• TPSA: 195.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.88
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1R,4R,7S,10S,13S,16S,19R)-10-(aminomethyl)-13-cyclohexyl-18-hydroxy-7-[(1S)-1-hydroxyethyl]-4,17-dimethyl-16-propyl-2-oxa-5,8,11,14,17-pentazabicyclo[17.6.0]pentacosane-6,9,12,15-tetrone?

The IUPAC name of (1R,4R,7S,10S,13S,16S,19R)-10-(aminomethyl)-13-cyclohexyl-18-hydroxy-7-[(1S)-1-hydroxyethyl]-4,17-dimethyl-16-propyl-2-oxa-5,8,11,14,17-pentazabicyclo[17.6.0]pentacosane-6,9,12,15-tetrone (CID 167027532) is (1R,4R,7S,10S,13S,16S,19R)-10-(aminomethyl)-13-cyclohexyl-18-hydroxy-7-[(1S)-1-hydroxyethyl]-4,17-dimethyl-16-propyl-2-oxa-5,8,11,14,17-pentazabicyclo[17.6.0]pentacosane-6,9,12,15-tetrone.

What is the SMILES notation for (1R,4R,7S,10S,13S,16S,19R)-10-(aminomethyl)-13-cyclohexyl-18-hydroxy-7-[(1S)-1-hydroxyethyl]-4,17-dimethyl-16-propyl-2-oxa-5,8,11,14,17-pentazabicyclo[17.6.0]pentacosane-6,9,12,15-tetrone?

The canonical SMILES for (1R,4R,7S,10S,13S,16S,19R)-10-(aminomethyl)-13-cyclohexyl-18-hydroxy-7-[(1S)-1-hydroxyethyl]-4,17-dimethyl-16-propyl-2-oxa-5,8,11,14,17-pentazabicyclo[17.6.0]pentacosane-6,9,12,15-tetrone is CCC[C@H]1C(=O)N[C@@H](C2CCCCC2)C(=O)N[C@@H](CN)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@H](C)CO[C@@H]2CCCCCC[C@H]2C(O)N1C.

What is the InChIKey of (1R,4R,7S,10S,13S,16S,19R)-10-(aminomethyl)-13-cyclohexyl-18-hydroxy-7-[(1S)-1-hydroxyethyl]-4,17-dimethyl-16-propyl-2-oxa-5,8,11,14,17-pentazabicyclo[17.6.0]pentacosane-6,9,12,15-tetrone?

The InChIKey is QWAYHZUXSRJURR-YIQFHDJGSA-N. The full InChI is InChI=1S/C33H60N6O7/c1-5-13-25-30(42)38-28(22-14-9-8-10-15-22)32(44)36-24(18-34)29(41)37-27(21(3)40)31(43)35-20(2)19-46-26-17-12-7-6-11-16-23(26)33(45)39(25)4/h20-28,33,40,45H,5-19,34H2,1-4H3,(H,35,43)(H,36,44)(H,37,41)(H,38,42)/t20-,21+,23-,24+,25+,26-,27+,28+,33?/m1/s1.

What are the key properties of (1R,4R,7S,10S,13S,16S,19R)-10-(aminomethyl)-13-cyclohexyl-18-hydroxy-7-[(1S)-1-hydroxyethyl]-4,17-dimethyl-16-propyl-2-oxa-5,8,11,14,17-pentazabicyclo[17.6.0]pentacosane-6,9,12,15-tetrone?

(1R,4R,7S,10S,13S,16S,19R)-10-(aminomethyl)-13-cyclohexyl-18-hydroxy-7-[(1S)-1-hydroxyethyl]-4,17-dimethyl-16-propyl-2-oxa-5,8,11,14,17-pentazabicyclo[17.6.0]pentacosane-6,9,12,15-tetrone has a molecular weight of 652.88 g/mol, XLogP of 0.65, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,7S,10S,13S,16S,19R)-10-(aminomethyl)-13-cyclohexyl-18-hydroxy-7-[(1S)-1-hydroxyethyl]-4,17-dimethyl-16-propyl-2-oxa-5,8,11,14,17-pentazabicyclo[17.6.0]pentacosane-6,9,12,15-tetrone is sourced from PubChem (CID 167027532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).