(3S,6S,9S,12S,15S,17R)-6-(aminomethyl)-9-cyclohexyl-16-(cyclopentylmethyl)-3-[(1S)-1-hydroxyethyl]-13,15,17-trimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

C34H61N7O6 — CID 155120877

About (3S,6S,9S,12S,15S,17R)-6-(aminomethyl)-9-cyclohexyl-16-(cyclopentylmethyl)-3-[(1S)-1-hydroxyethyl]-13,15,17-trimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

(3S,6S,9S,12S,15S,17R)-6-(aminomethyl)-9-cyclohexyl-16-(cyclopentylmethyl)-3-[(1S)-1-hydroxyethyl]-13,15,17-trimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone (PubChem CID 155120877) has the molecular formula C34H61N7O6 and a molecular weight of 663.91 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,17R)-6-(aminomethyl)-9-cyclohexyl-16-(cyclopentylmethyl)-3-[(1S)-1-hydroxyethyl]-13,15,17-trimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,15S,17R)-6-(aminomethyl)-9-cyclohexyl-16-(cyclopentylmethyl)-3-[(1S)-1-hydroxyethyl]-13,15,17-trimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
• PubChem CID: 155120877
• Molecular Formula: C34H61N7O6
• Molecular Weight: 663.91 g/mol
• Exact Mass: 663.47
• IUPAC Name: (3S,6S,9S,12S,15S,17R)-6-(aminomethyl)-9-cyclohexyl-16-(cyclopentylmethyl)-3-[(1S)-1-hydroxyethyl]-13,15,17-trimethyl-12-(2-methylpropyl)-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)NC[C@@H](C)N(CC2CCCC2)[C@@H](C)C(=O)N1C
• InChI: InChI=1S/C34H61N7O6/c1-20(2)16-27-31(44)39-29(25-14-8-7-9-15-25)33(46)37-26(17-35)30(43)38-28(23(5)42)32(45)36-18-21(3)41(19-24-12-10-11-13-24)22(4)34(47)40(27)6/h20-29,42H,7-19,35H2,1-6H3,(H,36,45)(H,37,46)(H,38,43)(H,39,44)/t21-,22+,23+,26+,27+,28+,29+/m1/s1
• InChIKey: XBRQFOXQHNDETF-QPKSTCLXSA-N
• XLogP: 0.63
• TPSA: 186.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.91
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,17R)-6-(aminomethyl)-9-cyclohexyl-16-(cyclopentylmethyl)-3-[(1S)-1-hydroxyethyl]-13,15,17-trimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

The IUPAC name of (3S,6S,9S,12S,15S,17R)-6-(aminomethyl)-9-cyclohexyl-16-(cyclopentylmethyl)-3-[(1S)-1-hydroxyethyl]-13,15,17-trimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone (CID 155120877) is (3S,6S,9S,12S,15S,17R)-6-(aminomethyl)-9-cyclohexyl-16-(cyclopentylmethyl)-3-[(1S)-1-hydroxyethyl]-13,15,17-trimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone.

What is the SMILES notation for (3S,6S,9S,12S,15S,17R)-6-(aminomethyl)-9-cyclohexyl-16-(cyclopentylmethyl)-3-[(1S)-1-hydroxyethyl]-13,15,17-trimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

The canonical SMILES for (3S,6S,9S,12S,15S,17R)-6-(aminomethyl)-9-cyclohexyl-16-(cyclopentylmethyl)-3-[(1S)-1-hydroxyethyl]-13,15,17-trimethyl-12-(2-methylpropyl)-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)NC[C@@H](C)N(CC2CCCC2)[C@@H](C)C(=O)N1C.

What is the InChIKey of (3S,6S,9S,12S,15S,17R)-6-(aminomethyl)-9-cyclohexyl-16-(cyclopentylmethyl)-3-[(1S)-1-hydroxyethyl]-13,15,17-trimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

The InChIKey is XBRQFOXQHNDETF-QPKSTCLXSA-N. The full InChI is InChI=1S/C34H61N7O6/c1-20(2)16-27-31(44)39-29(25-14-8-7-9-15-25)33(46)37-26(17-35)30(43)38-28(23(5)42)32(45)36-18-21(3)41(19-24-12-10-11-13-24)22(4)34(47)40(27)6/h20-29,42H,7-19,35H2,1-6H3,(H,36,45)(H,37,46)(H,38,43)(H,39,44)/t21-,22+,23+,26+,27+,28+,29+/m1/s1.

What are the key properties of (3S,6S,9S,12S,15S,17R)-6-(aminomethyl)-9-cyclohexyl-16-(cyclopentylmethyl)-3-[(1S)-1-hydroxyethyl]-13,15,17-trimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

(3S,6S,9S,12S,15S,17R)-6-(aminomethyl)-9-cyclohexyl-16-(cyclopentylmethyl)-3-[(1S)-1-hydroxyethyl]-13,15,17-trimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone has a molecular weight of 663.91 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,17R)-6-(aminomethyl)-9-cyclohexyl-16-(cyclopentylmethyl)-3-[(1S)-1-hydroxyethyl]-13,15,17-trimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 155120877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).