(3S,6R,9S,12R,15S,18R)-3,15-bis[(2S)-butan-2-yl]-4,6,9,10,16-pentamethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

C31H53N3O9 — CID 11006589

About (3S,6R,9S,12R,15S,18R)-3,15-bis[(2S)-butan-2-yl]-4,6,9,10,16-pentamethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

(3S,6R,9S,12R,15S,18R)-3,15-bis[(2S)-butan-2-yl]-4,6,9,10,16-pentamethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 11006589) has the molecular formula C31H53N3O9 and a molecular weight of 611.78 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R)-3,15-bis[(2S)-butan-2-yl]-4,6,9,10,16-pentamethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

• Compound Name: (3S,6R,9S,12R,15S,18R)-3,15-bis[(2S)-butan-2-yl]-4,6,9,10,16-pentamethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
• PubChem CID: 11006589
• Molecular Formula: C31H53N3O9
• Molecular Weight: 611.78 g/mol
• Exact Mass: 611.38
• IUPAC Name: (3S,6R,9S,12R,15S,18R)-3,15-bis[(2S)-butan-2-yl]-4,6,9,10,16-pentamethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
• SMILES: CC[C@H](C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C)C(=O)O[C@H](C)C(=O)N1C
• InChI: InChI=1S/C31H53N3O9/c1-14-18(7)22-30(39)43-25(17(5)6)28(37)34(13)23(19(8)15-2)31(40)42-24(16(3)4)27(36)32(11)20(9)29(38)41-21(10)26(35)33(22)12/h16-25H,14-15H2,1-13H3/t18-,19-,20-,21+,22-,23-,24+,25+/m0/s1
• InChIKey: REEBWYNZAQTCSI-YBROCEJWSA-N
• XLogP: 2.66
• TPSA: 139.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.78
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S,18R)-3,15-bis[(2S)-butan-2-yl]-4,6,9,10,16-pentamethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?

The IUPAC name of (3S,6R,9S,12R,15S,18R)-3,15-bis[(2S)-butan-2-yl]-4,6,9,10,16-pentamethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (CID 11006589) is (3S,6R,9S,12R,15S,18R)-3,15-bis[(2S)-butan-2-yl]-4,6,9,10,16-pentamethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone.

What is the SMILES notation for (3S,6R,9S,12R,15S,18R)-3,15-bis[(2S)-butan-2-yl]-4,6,9,10,16-pentamethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?

The canonical SMILES for (3S,6R,9S,12R,15S,18R)-3,15-bis[(2S)-butan-2-yl]-4,6,9,10,16-pentamethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is CC[C@H](C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C)C(=O)O[C@H](C)C(=O)N1C.

What is the InChIKey of (3S,6R,9S,12R,15S,18R)-3,15-bis[(2S)-butan-2-yl]-4,6,9,10,16-pentamethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?

The InChIKey is REEBWYNZAQTCSI-YBROCEJWSA-N. The full InChI is InChI=1S/C31H53N3O9/c1-14-18(7)22-30(39)43-25(17(5)6)28(37)34(13)23(19(8)15-2)31(40)42-24(16(3)4)27(36)32(11)20(9)29(38)41-21(10)26(35)33(22)12/h16-25H,14-15H2,1-13H3/t18-,19-,20-,21+,22-,23-,24+,25+/m0/s1.

What are the key properties of (3S,6R,9S,12R,15S,18R)-3,15-bis[(2S)-butan-2-yl]-4,6,9,10,16-pentamethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?

(3S,6R,9S,12R,15S,18R)-3,15-bis[(2S)-butan-2-yl]-4,6,9,10,16-pentamethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 611.78 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12R,15S,18R)-3,15-bis[(2S)-butan-2-yl]-4,6,9,10,16-pentamethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 11006589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).