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

C35H61N3O9 — CID 16727692

IUPAC(3S,6R,9S,12R,15S,18R)-3-butan-2-yl-15-butyl-4,10,16-trimethyl-6,9,12,18-tetra(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](C(C)C)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/C35H61N3O9/c1-15-17-18-24-33(42)45-28(21(7)8)31(40)37(13)25(19(3)4)34(43)46-29(22(9)10)32(41)38(14)26(23(11)16-2)35(44)47-27(20(5)6)30(39)36(24)12/h19-29H,15-18H2,1-14H3/t23?,24-,25-,26-,27+,28+,29+/m0/s1
InChIKeyVGOLHAPJYMAXRH-CKHUAROESA-N
MW667.88 g/mol
LogP4.08
Rot. Bonds9

About (3S,6R,9S,12R,15S,18R)-3-butan-2-yl-15-butyl-4,10,16-trimethyl-6,9,12,18-tetra(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-15-butyl-4,10,16-trimethyl-6,9,12,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 16727692) has the molecular formula C35H61N3O9 and a molecular weight of 667.88 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R)-3-butan-2-yl-15-butyl-4,10,16-trimethyl-6,9,12,18-tetra(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-15-butyl-4,10,16-trimethyl-6,9,12,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID16727692
Molecular FormulaC35H61N3O9
Molecular Weight667.88 g/mol
Exact Mass667.44
IUPAC Name(3S,6R,9S,12R,15S,18R)-3-butan-2-yl-15-butyl-4,10,16-trimethyl-6,9,12,18-tetra(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](C(C)C)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/C35H61N3O9/c1-15-17-18-24-33(42)45-28(21(7)8)31(40)37(13)25(19(3)4)34(43)46-29(22(9)10)32(41)38(14)26(23(11)16-2)35(44)47-27(20(5)6)30(39)36(24)12/h19-29H,15-18H2,1-14H3/t23?,24-,25-,26-,27+,28+,29+/m0/s1
InChIKeyVGOLHAPJYMAXRH-CKHUAROESA-N
XLogP4.08
TPSA139.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.88
LogP ≤ 54.08
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-15-butyl-4,10,16-trimethyl-6,9,12,18-tetra(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-15-butyl-4,10,16-trimethyl-6,9,12,18-tetra(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-15-butyl-4,10,16-trimethyl-6,9,12,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (CID 16727692) is (3S,6R,9S,12R,15S,18R)-3-butan-2-yl-15-butyl-4,10,16-trimethyl-6,9,12,18-tetra(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-15-butyl-4,10,16-trimethyl-6,9,12,18-tetra(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-15-butyl-4,10,16-trimethyl-6,9,12,18-tetra(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](C(C)C)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-15-butyl-4,10,16-trimethyl-6,9,12,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is VGOLHAPJYMAXRH-CKHUAROESA-N. The full InChI is InChI=1S/C35H61N3O9/c1-15-17-18-24-33(42)45-28(21(7)8)31(40)37(13)25(19(3)4)34(43)46-29(22(9)10)32(41)38(14)26(23(11)16-2)35(44)47-27(20(5)6)30(39)36(24)12/h19-29H,15-18H2,1-14H3/t23?,24-,25-,26-,27+,28+,29+/m0/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R)-3-butan-2-yl-15-butyl-4,10,16-trimethyl-6,9,12,18-tetra(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-15-butyl-4,10,16-trimethyl-6,9,12,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 667.88 g/mol, XLogP of 4.08, 9 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-15-butyl-4,10,16-trimethyl-6,9,12,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 16727692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).