(5S,9R,11Z,13R,14S)-7,7,10,13,14,18,20-heptamethyl-6,8,15-trioxa-2-azatricyclo[15.4.0.05,9]henicosa-1(21),11,17,19-tetraene-3,16-dione;(5S,9R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18,20-hexamethyl-6,8,15-trioxa-2-azatricyclo[15.4.0.05,9]henicosa-1(21),11,17,19-tetraene-3,16-dione

C47H64N2O11 — CID 159191055

IUPAC(5S,9R,11Z,13R,14S)-7,7,10,13,14,18,20-heptamethyl-6,8,15-trioxa-2-azatricyclo[15.4.0.05,9]henicosa-1(21),11,17,19-tetraene-3,16-dione;(5S,9R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18,20-hexamethyl-6,8,15-trioxa-2-azatricyclo[15.4.0.05,9]henicosa-1(21),11,17,19-tetraene-3,16-dione
SMILESCc1cc(C)c2c(c1)NC(=O)C[C@@H]1OC(C)(C)O[C@@H]1C(C)/C=C\[C@@H](C)[C@H](C)OC2=O.Cc1cc(C)c2c(c1)NC(=O)C[C@@H]1OC(C)(C)O[C@@H]1C(O)/C=C\[C@@H](C)[C@H](C)OC2=O
InChIInChI=1S/C24H33NO5.C23H31NO6/c1-13-10-16(4)21-18(11-13)25-20(26)12-19-22(30-24(6,7)29-19)15(3)9-8-14(2)17(5)28-23(21)27;1-12-9-14(3)20-16(10-12)24-19(26)11-18-21(30-23(5,6)29-18)17(25)8-7-13(2)15(4)28-22(20)27/h8-11,14-15,17,19,22H,12H2,1-7H3,(H,25,26);7-10,13,15,17-18,21,25H,11H2,1-6H3,(H,24,26)/b9-8-;8-7-/t14-,15?,17+,19+,22-;13-,15+,17?,18+,21-/m11/s1
InChIKeyKOCABOYBXXKVKJ-RWYFCMACSA-N
MW833.03 g/mol
LogP7.80
Rot. Bonds

About (5S,9R,11Z,13R,14S)-7,7,10,13,14,18,20-heptamethyl-6,8,15-trioxa-2-azatricyclo[15.4.0.05,9]henicosa-1(21),11,17,19-tetraene-3,16-dione;(5S,9R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18,20-hexamethyl-6,8,15-trioxa-2-azatricyclo[15.4.0.05,9]henicosa-1(21),11,17,19-tetraene-3,16-dione

(5S,9R,11Z,13R,14S)-7,7,10,13,14,18,20-heptamethyl-6,8,15-trioxa-2-azatricyclo[15.4.0.05,9]henicosa-1(21),11,17,19-tetraene-3,16-dione;(5S,9R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18,20-hexamethyl-6,8,15-trioxa-2-azatricyclo[15.4.0.05,9]henicosa-1(21),11,17,19-tetraene-3,16-dione (PubChem CID 159191055) has the molecular formula C47H64N2O11 and a molecular weight of 833.03 g/mol. Its IUPAC name is (5S,9R,11Z,13R,14S)-7,7,10,13,14,18,20-heptamethyl-6,8,15-trioxa-2-azatricyclo[15.4.0.05,9]henicosa-1(21),11,17,19-tetraene-3,16-dione;(5S,9R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18,20-hexamethyl-6,8,15-trioxa-2-azatricyclo[15.4.0.05,9]henicosa-1(21),11,17,19-tetraene-3,16-dione.

Molecular Properties

Compound Name(5S,9R,11Z,13R,14S)-7,7,10,13,14,18,20-heptamethyl-6,8,15-trioxa-2-azatricyclo[15.4.0.05,9]henicosa-1(21),11,17,19-tetraene-3,16-dione;(5S,9R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18,20-hexamethyl-6,8,15-trioxa-2-azatricyclo[15.4.0.05,9]henicosa-1(21),11,17,19-tetraene-3,16-dione
PubChem CID159191055
Molecular FormulaC47H64N2O11
Molecular Weight833.03 g/mol
Exact Mass832.45
IUPAC Name(5S,9R,11Z,13R,14S)-7,7,10,13,14,18,20-heptamethyl-6,8,15-trioxa-2-azatricyclo[15.4.0.05,9]henicosa-1(21),11,17,19-tetraene-3,16-dione;(5S,9R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18,20-hexamethyl-6,8,15-trioxa-2-azatricyclo[15.4.0.05,9]henicosa-1(21),11,17,19-tetraene-3,16-dione
SMILESCc1cc(C)c2c(c1)NC(=O)C[C@@H]1OC(C)(C)O[C@@H]1C(C)/C=C\[C@@H](C)[C@H](C)OC2=O.Cc1cc(C)c2c(c1)NC(=O)C[C@@H]1OC(C)(C)O[C@@H]1C(O)/C=C\[C@@H](C)[C@H](C)OC2=O
InChIInChI=1S/C24H33NO5.C23H31NO6/c1-13-10-16(4)21-18(11-13)25-20(26)12-19-22(30-24(6,7)29-19)15(3)9-8-14(2)17(5)28-23(21)27;1-12-9-14(3)20-16(10-12)24-19(26)11-18-21(30-23(5,6)29-18)17(25)8-7-13(2)15(4)28-22(20)27/h8-11,14-15,17,19,22H,12H2,1-7H3,(H,25,26);7-10,13,15,17-18,21,25H,11H2,1-6H3,(H,24,26)/b9-8-;8-7-/t14-,15?,17+,19+,22-;13-,15+,17?,18+,21-/m11/s1
InChIKeyKOCABOYBXXKVKJ-RWYFCMACSA-N
XLogP7.80
TPSA167.95 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.03
LogP ≤ 57.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (5S,9R,11Z,13R,14S)-7,7,10,13,14,18,20-heptamethyl-6,8,15-trioxa-2-azatricyclo[15.4.0.05,9]henicosa-1(21),11,17,19-tetraene-3,16-dione;(5S,9R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18,20-hexamethyl-6,8,15-trioxa-2-azatricyclo[15.4.0.05,9]henicosa-1(21),11,17,19-tetraene-3,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,9R,11Z,13R,14S)-7,7,10,13,14,18,20-heptamethyl-6,8,15-trioxa-2-azatricyclo[15.4.0.05,9]henicosa-1(21),11,17,19-tetraene-3,16-dione;(5S,9R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18,20-hexamethyl-6,8,15-trioxa-2-azatricyclo[15.4.0.05,9]henicosa-1(21),11,17,19-tetraene-3,16-dione?
The IUPAC name of (5S,9R,11Z,13R,14S)-7,7,10,13,14,18,20-heptamethyl-6,8,15-trioxa-2-azatricyclo[15.4.0.05,9]henicosa-1(21),11,17,19-tetraene-3,16-dione;(5S,9R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18,20-hexamethyl-6,8,15-trioxa-2-azatricyclo[15.4.0.05,9]henicosa-1(21),11,17,19-tetraene-3,16-dione (CID 159191055) is (5S,9R,11Z,13R,14S)-7,7,10,13,14,18,20-heptamethyl-6,8,15-trioxa-2-azatricyclo[15.4.0.05,9]henicosa-1(21),11,17,19-tetraene-3,16-dione;(5S,9R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18,20-hexamethyl-6,8,15-trioxa-2-azatricyclo[15.4.0.05,9]henicosa-1(21),11,17,19-tetraene-3,16-dione.
What is the SMILES notation for (5S,9R,11Z,13R,14S)-7,7,10,13,14,18,20-heptamethyl-6,8,15-trioxa-2-azatricyclo[15.4.0.05,9]henicosa-1(21),11,17,19-tetraene-3,16-dione;(5S,9R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18,20-hexamethyl-6,8,15-trioxa-2-azatricyclo[15.4.0.05,9]henicosa-1(21),11,17,19-tetraene-3,16-dione?
The canonical SMILES for (5S,9R,11Z,13R,14S)-7,7,10,13,14,18,20-heptamethyl-6,8,15-trioxa-2-azatricyclo[15.4.0.05,9]henicosa-1(21),11,17,19-tetraene-3,16-dione;(5S,9R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18,20-hexamethyl-6,8,15-trioxa-2-azatricyclo[15.4.0.05,9]henicosa-1(21),11,17,19-tetraene-3,16-dione is Cc1cc(C)c2c(c1)NC(=O)C[C@@H]1OC(C)(C)O[C@@H]1C(C)/C=C\[C@@H](C)[C@H](C)OC2=O.Cc1cc(C)c2c(c1)NC(=O)C[C@@H]1OC(C)(C)O[C@@H]1C(O)/C=C\[C@@H](C)[C@H](C)OC2=O.
What is the InChIKey of (5S,9R,11Z,13R,14S)-7,7,10,13,14,18,20-heptamethyl-6,8,15-trioxa-2-azatricyclo[15.4.0.05,9]henicosa-1(21),11,17,19-tetraene-3,16-dione;(5S,9R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18,20-hexamethyl-6,8,15-trioxa-2-azatricyclo[15.4.0.05,9]henicosa-1(21),11,17,19-tetraene-3,16-dione?
The InChIKey is KOCABOYBXXKVKJ-RWYFCMACSA-N. The full InChI is InChI=1S/C24H33NO5.C23H31NO6/c1-13-10-16(4)21-18(11-13)25-20(26)12-19-22(30-24(6,7)29-19)15(3)9-8-14(2)17(5)28-23(21)27;1-12-9-14(3)20-16(10-12)24-19(26)11-18-21(30-23(5,6)29-18)17(25)8-7-13(2)15(4)28-22(20)27/h8-11,14-15,17,19,22H,12H2,1-7H3,(H,25,26);7-10,13,15,17-18,21,25H,11H2,1-6H3,(H,24,26)/b9-8-;8-7-/t14-,15?,17+,19+,22-;13-,15+,17?,18+,21-/m11/s1.
What are the key properties of (5S,9R,11Z,13R,14S)-7,7,10,13,14,18,20-heptamethyl-6,8,15-trioxa-2-azatricyclo[15.4.0.05,9]henicosa-1(21),11,17,19-tetraene-3,16-dione;(5S,9R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18,20-hexamethyl-6,8,15-trioxa-2-azatricyclo[15.4.0.05,9]henicosa-1(21),11,17,19-tetraene-3,16-dione?
(5S,9R,11Z,13R,14S)-7,7,10,13,14,18,20-heptamethyl-6,8,15-trioxa-2-azatricyclo[15.4.0.05,9]henicosa-1(21),11,17,19-tetraene-3,16-dione;(5S,9R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18,20-hexamethyl-6,8,15-trioxa-2-azatricyclo[15.4.0.05,9]henicosa-1(21),11,17,19-tetraene-3,16-dione has a molecular weight of 833.03 g/mol, XLogP of 7.80, 0 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9R,11Z,13R,14S)-7,7,10,13,14,18,20-heptamethyl-6,8,15-trioxa-2-azatricyclo[15.4.0.05,9]henicosa-1(21),11,17,19-tetraene-3,16-dione;(5S,9R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18,20-hexamethyl-6,8,15-trioxa-2-azatricyclo[15.4.0.05,9]henicosa-1(21),11,17,19-tetraene-3,16-dione is sourced from PubChem (CID 159191055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).