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

C33H48N4O11 — CID 56678269

IUPAC(3S,6R,9S,12R,15S,18R)-3,15-bis[(2R)-butan-2-yl]-4,6,9,10,12,16-hexamethyl-18-[(4-nitrophenyl)methyl]-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](Cc2ccc([N+](=O)[O-])cc2)C(=O)N(C)[C@@H]([C@H](C)CC)C(=O)O[C@H](C)C(=O)N(C)[C@@H](C)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C33H48N4O11/c1-11-18(3)26-32(42)47-21(6)28(38)34(8)20(5)31(41)46-22(7)29(39)35(9)27(19(4)12-2)33(43)48-25(30(40)36(26)10)17-23-13-15-24(16-14-23)37(44)45/h13-16,18-22,25-27H,11-12,17H2,1-10H3/t18-,19-,20+,21-,22-,25-,26+,27+/m1/s1
InChIKeyGVERPTLEIAUXEH-LFRLWGIZSA-N
MW676.76 g/mol
LogP2.52
Rot. Bonds7

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

(3S,6R,9S,12R,15S,18R)-3,15-bis[(2R)-butan-2-yl]-4,6,9,10,12,16-hexamethyl-18-[(4-nitrophenyl)methyl]-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 56678269) has the molecular formula C33H48N4O11 and a molecular weight of 676.76 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R)-3,15-bis[(2R)-butan-2-yl]-4,6,9,10,12,16-hexamethyl-18-[(4-nitrophenyl)methyl]-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[(2R)-butan-2-yl]-4,6,9,10,12,16-hexamethyl-18-[(4-nitrophenyl)methyl]-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID56678269
Molecular FormulaC33H48N4O11
Molecular Weight676.76 g/mol
Exact Mass676.33
IUPAC Name(3S,6R,9S,12R,15S,18R)-3,15-bis[(2R)-butan-2-yl]-4,6,9,10,12,16-hexamethyl-18-[(4-nitrophenyl)methyl]-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](Cc2ccc([N+](=O)[O-])cc2)C(=O)N(C)[C@@H]([C@H](C)CC)C(=O)O[C@H](C)C(=O)N(C)[C@@H](C)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C33H48N4O11/c1-11-18(3)26-32(42)47-21(6)28(38)34(8)20(5)31(41)46-22(7)29(39)35(9)27(19(4)12-2)33(43)48-25(30(40)36(26)10)17-23-13-15-24(16-14-23)37(44)45/h13-16,18-22,25-27H,11-12,17H2,1-10H3/t18-,19-,20+,21-,22-,25-,26+,27+/m1/s1
InChIKeyGVERPTLEIAUXEH-LFRLWGIZSA-N
XLogP2.52
TPSA182.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.76
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S,6R,9S,12R,15S,18R)-3,15-bis[(2R)-butan-2-yl]-4,6,9,10,12,16-hexamethyl-18-[(4-nitrophenyl)methyl]-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)-3,15-bis[(2R)-butan-2-yl]-4,6,9,10,12,16-hexamethyl-18-[(4-nitrophenyl)methyl]-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[(2R)-butan-2-yl]-4,6,9,10,12,16-hexamethyl-18-[(4-nitrophenyl)methyl]-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (CID 56678269) is (3S,6R,9S,12R,15S,18R)-3,15-bis[(2R)-butan-2-yl]-4,6,9,10,12,16-hexamethyl-18-[(4-nitrophenyl)methyl]-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[(2R)-butan-2-yl]-4,6,9,10,12,16-hexamethyl-18-[(4-nitrophenyl)methyl]-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[(2R)-butan-2-yl]-4,6,9,10,12,16-hexamethyl-18-[(4-nitrophenyl)methyl]-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](Cc2ccc([N+](=O)[O-])cc2)C(=O)N(C)[C@@H]([C@H](C)CC)C(=O)O[C@H](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[(2R)-butan-2-yl]-4,6,9,10,12,16-hexamethyl-18-[(4-nitrophenyl)methyl]-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is GVERPTLEIAUXEH-LFRLWGIZSA-N. The full InChI is InChI=1S/C33H48N4O11/c1-11-18(3)26-32(42)47-21(6)28(38)34(8)20(5)31(41)46-22(7)29(39)35(9)27(19(4)12-2)33(43)48-25(30(40)36(26)10)17-23-13-15-24(16-14-23)37(44)45/h13-16,18-22,25-27H,11-12,17H2,1-10H3/t18-,19-,20+,21-,22-,25-,26+,27+/m1/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R)-3,15-bis[(2R)-butan-2-yl]-4,6,9,10,12,16-hexamethyl-18-[(4-nitrophenyl)methyl]-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
(3S,6R,9S,12R,15S,18R)-3,15-bis[(2R)-butan-2-yl]-4,6,9,10,12,16-hexamethyl-18-[(4-nitrophenyl)methyl]-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 676.76 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12R,15S,18R)-3,15-bis[(2R)-butan-2-yl]-4,6,9,10,12,16-hexamethyl-18-[(4-nitrophenyl)methyl]-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 56678269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).