(3S,6R,9S,12R,15S,18R)-3-butan-2-yl-9,15-dibutyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

C36H63N3O9 — CID 16727691

IUPAC(3S,6R,9S,12R,15S,18R)-3-butan-2-yl-9,15-dibutyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCCCC[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](CCCC)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)CC)C(=O)O[C@H](C(C)C)C(=O)N1C
InChIInChI=1S/C36H63N3O9/c1-14-17-19-25-34(43)46-28(21(4)5)31(40)37(11)26(20-18-15-2)35(44)47-30(23(8)9)33(42)39(13)27(24(10)16-3)36(45)48-29(22(6)7)32(41)38(25)12/h21-30H,14-20H2,1-13H3/t24?,25-,26-,27-,28+,29+,30+/m0/s1
InChIKeyGVDAJJRPXXFXKC-PTXBXGOCSA-N
MW681.91 g/mol
LogP4.61
Rot. Bonds11

About (3S,6R,9S,12R,15S,18R)-3-butan-2-yl-9,15-dibutyl-4,10,16-trimethyl-6,12,18-tri(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-butan-2-yl-9,15-dibutyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 16727691) has the molecular formula C36H63N3O9 and a molecular weight of 681.91 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R)-3-butan-2-yl-9,15-dibutyl-4,10,16-trimethyl-6,12,18-tri(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-butan-2-yl-9,15-dibutyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID16727691
Molecular FormulaC36H63N3O9
Molecular Weight681.91 g/mol
Exact Mass681.46
IUPAC Name(3S,6R,9S,12R,15S,18R)-3-butan-2-yl-9,15-dibutyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCCCC[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](CCCC)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)CC)C(=O)O[C@H](C(C)C)C(=O)N1C
InChIInChI=1S/C36H63N3O9/c1-14-17-19-25-34(43)46-28(21(4)5)31(40)37(11)26(20-18-15-2)35(44)47-30(23(8)9)33(42)39(13)27(24(10)16-3)36(45)48-29(22(6)7)32(41)38(25)12/h21-30H,14-20H2,1-13H3/t24?,25-,26-,27-,28+,29+,30+/m0/s1
InChIKeyGVDAJJRPXXFXKC-PTXBXGOCSA-N
XLogP4.61
TPSA139.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.91
LogP ≤ 54.61
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-butan-2-yl-9,15-dibutyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-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-butan-2-yl-9,15-dibutyl-4,10,16-trimethyl-6,12,18-tri(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-butan-2-yl-9,15-dibutyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (CID 16727691) is (3S,6R,9S,12R,15S,18R)-3-butan-2-yl-9,15-dibutyl-4,10,16-trimethyl-6,12,18-tri(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-butan-2-yl-9,15-dibutyl-4,10,16-trimethyl-6,12,18-tri(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-butan-2-yl-9,15-dibutyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is CCCC[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](CCCC)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)CC)C(=O)O[C@H](C(C)C)C(=O)N1C.
What is the InChIKey of (3S,6R,9S,12R,15S,18R)-3-butan-2-yl-9,15-dibutyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is GVDAJJRPXXFXKC-PTXBXGOCSA-N. The full InChI is InChI=1S/C36H63N3O9/c1-14-17-19-25-34(43)46-28(21(4)5)31(40)37(11)26(20-18-15-2)35(44)47-30(23(8)9)33(42)39(13)27(24(10)16-3)36(45)48-29(22(6)7)32(41)38(25)12/h21-30H,14-20H2,1-13H3/t24?,25-,26-,27-,28+,29+,30+/m0/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R)-3-butan-2-yl-9,15-dibutyl-4,10,16-trimethyl-6,12,18-tri(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-butan-2-yl-9,15-dibutyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 681.91 g/mol, XLogP of 4.61, 11 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-butan-2-yl-9,15-dibutyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 16727691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).