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

C34H59N3O9 — CID 3010886

IUPAC(3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3-(2-methylpropyl)-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCC(C)C[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)C)C(=O)O[C@H](C(C)C)C(=O)N1C
InChIInChI=1S/C34H59N3O9/c1-17(2)16-23-32(41)44-27(21(9)10)30(39)36(14)25(19(5)6)34(43)46-28(22(11)12)31(40)37(15)24(18(3)4)33(42)45-26(20(7)8)29(38)35(23)13/h17-28H,16H2,1-15H3/t23-,24-,25-,26+,27+,28+/m0/s1
InChIKeyPKDCQKBQAKLZBD-SCUYQTRWSA-N
MW653.86 g/mol
LogP3.54
Rot. Bonds7

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

(3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3-(2-methylpropyl)-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 3010886) has the molecular formula C34H59N3O9 and a molecular weight of 653.86 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3-(2-methylpropyl)-6,9,12,15,18-penta(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)-4,10,16-trimethyl-3-(2-methylpropyl)-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID3010886
Molecular FormulaC34H59N3O9
Molecular Weight653.86 g/mol
Exact Mass653.43
IUPAC Name(3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3-(2-methylpropyl)-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCC(C)C[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)C)C(=O)O[C@H](C(C)C)C(=O)N1C
InChIInChI=1S/C34H59N3O9/c1-17(2)16-23-32(41)44-27(21(9)10)30(39)36(14)25(19(5)6)34(43)46-28(22(11)12)31(40)37(15)24(18(3)4)33(42)45-26(20(7)8)29(38)35(23)13/h17-28H,16H2,1-15H3/t23-,24-,25-,26+,27+,28+/m0/s1
InChIKeyPKDCQKBQAKLZBD-SCUYQTRWSA-N
XLogP3.54
TPSA139.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.86
LogP ≤ 53.54
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)-4,10,16-trimethyl-3-(2-methylpropyl)-6,9,12,15,18-penta(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)-4,10,16-trimethyl-3-(2-methylpropyl)-6,9,12,15,18-penta(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)-4,10,16-trimethyl-3-(2-methylpropyl)-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (CID 3010886) is (3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3-(2-methylpropyl)-6,9,12,15,18-penta(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)-4,10,16-trimethyl-3-(2-methylpropyl)-6,9,12,15,18-penta(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)-4,10,16-trimethyl-3-(2-methylpropyl)-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is CC(C)C[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)C)C(=O)O[C@H](C(C)C)C(=O)N1C.
What is the InChIKey of (3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3-(2-methylpropyl)-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is PKDCQKBQAKLZBD-SCUYQTRWSA-N. The full InChI is InChI=1S/C34H59N3O9/c1-17(2)16-23-32(41)44-27(21(9)10)30(39)36(14)25(19(5)6)34(43)46-28(22(11)12)31(40)37(15)24(18(3)4)33(42)45-26(20(7)8)29(38)35(23)13/h17-28H,16H2,1-15H3/t23-,24-,25-,26+,27+,28+/m0/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3-(2-methylpropyl)-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
(3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3-(2-methylpropyl)-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 653.86 g/mol, XLogP of 3.54, 7 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)-4,10,16-trimethyl-3-(2-methylpropyl)-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 3010886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).