(3S,6S,9S,12S,15S)-6-(aminomethyl)-9-cyclohexyl-3-[(1S)-1-hydroxyethyl]-13,15-dimethyl-12-(2-methylpropyl)-16-(spiro[3.3]heptan-2-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

C35H61N7O6 — CID 167319412

About (3S,6S,9S,12S,15S)-6-(aminomethyl)-9-cyclohexyl-3-[(1S)-1-hydroxyethyl]-13,15-dimethyl-12-(2-methylpropyl)-16-(spiro[3.3]heptan-2-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

(3S,6S,9S,12S,15S)-6-(aminomethyl)-9-cyclohexyl-3-[(1S)-1-hydroxyethyl]-13,15-dimethyl-12-(2-methylpropyl)-16-(spiro[3.3]heptan-2-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone (PubChem CID 167319412) has the molecular formula C35H61N7O6 and a molecular weight of 675.92 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S)-6-(aminomethyl)-9-cyclohexyl-3-[(1S)-1-hydroxyethyl]-13,15-dimethyl-12-(2-methylpropyl)-16-(spiro[3.3]heptan-2-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,15S)-6-(aminomethyl)-9-cyclohexyl-3-[(1S)-1-hydroxyethyl]-13,15-dimethyl-12-(2-methylpropyl)-16-(spiro[3.3]heptan-2-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
• PubChem CID: 167319412
• Molecular Formula: C35H61N7O6
• Molecular Weight: 675.92 g/mol
• Exact Mass: 675.47
• IUPAC Name: (3S,6S,9S,12S,15S)-6-(aminomethyl)-9-cyclohexyl-3-[(1S)-1-hydroxyethyl]-13,15-dimethyl-12-(2-methylpropyl)-16-(spiro[3.3]heptan-2-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
• SMILES: CC(C)C[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)NCCN(CC2CC3(CCC3)C2)[C@@H](C)C(=O)N1C
• InChI: InChI=1S/C35H61N7O6/c1-21(2)16-27-31(45)40-29(25-10-7-6-8-11-25)33(47)38-26(19-36)30(44)39-28(23(4)43)32(46)37-14-15-42(22(3)34(48)41(27)5)20-24-17-35(18-24)12-9-13-35/h21-29,43H,6-20,36H2,1-5H3,(H,37,46)(H,38,47)(H,39,44)(H,40,45)/t22-,23-,26-,27-,28-,29-/m0/s1
• InChIKey: KBTPFYVITZZWQU-UITFUAMFSA-N
• XLogP: 0.63
• TPSA: 186.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.92
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S)-6-(aminomethyl)-9-cyclohexyl-3-[(1S)-1-hydroxyethyl]-13,15-dimethyl-12-(2-methylpropyl)-16-(spiro[3.3]heptan-2-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

The IUPAC name of (3S,6S,9S,12S,15S)-6-(aminomethyl)-9-cyclohexyl-3-[(1S)-1-hydroxyethyl]-13,15-dimethyl-12-(2-methylpropyl)-16-(spiro[3.3]heptan-2-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone (CID 167319412) is (3S,6S,9S,12S,15S)-6-(aminomethyl)-9-cyclohexyl-3-[(1S)-1-hydroxyethyl]-13,15-dimethyl-12-(2-methylpropyl)-16-(spiro[3.3]heptan-2-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone.

What is the SMILES notation for (3S,6S,9S,12S,15S)-6-(aminomethyl)-9-cyclohexyl-3-[(1S)-1-hydroxyethyl]-13,15-dimethyl-12-(2-methylpropyl)-16-(spiro[3.3]heptan-2-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

The canonical SMILES for (3S,6S,9S,12S,15S)-6-(aminomethyl)-9-cyclohexyl-3-[(1S)-1-hydroxyethyl]-13,15-dimethyl-12-(2-methylpropyl)-16-(spiro[3.3]heptan-2-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone is CC(C)C[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)NCCN(CC2CC3(CCC3)C2)[C@@H](C)C(=O)N1C.

What is the InChIKey of (3S,6S,9S,12S,15S)-6-(aminomethyl)-9-cyclohexyl-3-[(1S)-1-hydroxyethyl]-13,15-dimethyl-12-(2-methylpropyl)-16-(spiro[3.3]heptan-2-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

The InChIKey is KBTPFYVITZZWQU-UITFUAMFSA-N. The full InChI is InChI=1S/C35H61N7O6/c1-21(2)16-27-31(45)40-29(25-10-7-6-8-11-25)33(47)38-26(19-36)30(44)39-28(23(4)43)32(46)37-14-15-42(22(3)34(48)41(27)5)20-24-17-35(18-24)12-9-13-35/h21-29,43H,6-20,36H2,1-5H3,(H,37,46)(H,38,47)(H,39,44)(H,40,45)/t22-,23-,26-,27-,28-,29-/m0/s1.

What are the key properties of (3S,6S,9S,12S,15S)-6-(aminomethyl)-9-cyclohexyl-3-[(1S)-1-hydroxyethyl]-13,15-dimethyl-12-(2-methylpropyl)-16-(spiro[3.3]heptan-2-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

(3S,6S,9S,12S,15S)-6-(aminomethyl)-9-cyclohexyl-3-[(1S)-1-hydroxyethyl]-13,15-dimethyl-12-(2-methylpropyl)-16-(spiro[3.3]heptan-2-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone has a molecular weight of 675.92 g/mol, XLogP of 0.63, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15S)-6-(aminomethyl)-9-cyclohexyl-3-[(1S)-1-hydroxyethyl]-13,15-dimethyl-12-(2-methylpropyl)-16-(spiro[3.3]heptan-2-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 167319412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).