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

C30H51N3O9 — CID 101346562

IUPAC(3S,6R,9S,12R,15S,18R)-3,9,15-tris[(2S)-butan-2-yl]-4,6,10,12,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCC[C@H](C)[C@H]1C(=O)O[C@H](C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)O[C@H](C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C30H51N3O9/c1-13-16(4)22-28(37)40-20(8)26(35)32(11)24(18(6)15-3)30(39)42-21(9)27(36)33(12)23(17(5)14-2)29(38)41-19(7)25(34)31(22)10/h16-24H,13-15H2,1-12H3/t16-,17-,18-,19+,20+,21+,22-,23-,24-/m0/s1
InChIKeyZZQUTSJAJOEJOG-MOIHWDIPSA-N
MW597.75 g/mol
LogP2.41
Rot. Bonds6

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

(3S,6R,9S,12R,15S,18R)-3,9,15-tris[(2S)-butan-2-yl]-4,6,10,12,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 101346562) has the molecular formula C30H51N3O9 and a molecular weight of 597.75 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R)-3,9,15-tris[(2S)-butan-2-yl]-4,6,10,12,16,18-hexamethyl-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)-3,9,15-tris[(2S)-butan-2-yl]-4,6,10,12,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID101346562
Molecular FormulaC30H51N3O9
Molecular Weight597.75 g/mol
Exact Mass597.36
IUPAC Name(3S,6R,9S,12R,15S,18R)-3,9,15-tris[(2S)-butan-2-yl]-4,6,10,12,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCC[C@H](C)[C@H]1C(=O)O[C@H](C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)O[C@H](C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C30H51N3O9/c1-13-16(4)22-28(37)40-20(8)26(35)32(11)24(18(6)15-3)30(39)42-21(9)27(36)33(12)23(17(5)14-2)29(38)41-19(7)25(34)31(22)10/h16-24H,13-15H2,1-12H3/t16-,17-,18-,19+,20+,21+,22-,23-,24-/m0/s1
InChIKeyZZQUTSJAJOEJOG-MOIHWDIPSA-N
XLogP2.41
TPSA139.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.75
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S,6R,9S,12R,15S,18R)-3,9,15-tris[(2S)-butan-2-yl]-4,6,10,12,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S,18R)-3,9,15-tris[(2S)-butan-2-yl]-4,6,10,12,16,18-hexamethyl-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)-3,9,15-tris[(2S)-butan-2-yl]-4,6,10,12,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (CID 101346562) is (3S,6R,9S,12R,15S,18R)-3,9,15-tris[(2S)-butan-2-yl]-4,6,10,12,16,18-hexamethyl-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)-3,9,15-tris[(2S)-butan-2-yl]-4,6,10,12,16,18-hexamethyl-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)-3,9,15-tris[(2S)-butan-2-yl]-4,6,10,12,16,18-hexamethyl-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(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)O[C@H](C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)O[C@H](C)C(=O)N1C.
What is the InChIKey of (3S,6R,9S,12R,15S,18R)-3,9,15-tris[(2S)-butan-2-yl]-4,6,10,12,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is ZZQUTSJAJOEJOG-MOIHWDIPSA-N. The full InChI is InChI=1S/C30H51N3O9/c1-13-16(4)22-28(37)40-20(8)26(35)32(11)24(18(6)15-3)30(39)42-21(9)27(36)33(12)23(17(5)14-2)29(38)41-19(7)25(34)31(22)10/h16-24H,13-15H2,1-12H3/t16-,17-,18-,19+,20+,21+,22-,23-,24-/m0/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R)-3,9,15-tris[(2S)-butan-2-yl]-4,6,10,12,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
(3S,6R,9S,12R,15S,18R)-3,9,15-tris[(2S)-butan-2-yl]-4,6,10,12,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 597.75 g/mol, XLogP of 2.41, 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)-3,9,15-tris[(2S)-butan-2-yl]-4,6,10,12,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 101346562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).