(2E,5S,9R,11Z,13R,14S)-21-(2-aminoethoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one

C26H37NO8 — CID 59466923

IUPAC(2E,5S,9R,11Z,13R,14S)-21-(2-aminoethoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one
SMILESCOCOc1ccc(OCCN)c2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(O)[C@H]1OC(C)(C)O[C@H]1C/C=C/2
InChIInChI=1S/C26H37NO8/c1-16-9-10-19(28)24-22(34-26(3,4)35-24)8-6-7-18-20(31-14-13-27)11-12-21(32-15-30-5)23(18)25(29)33-17(16)2/h6-7,9-12,16-17,19,22,24,28H,8,13-15,27H2,1-5H3/b7-6+,10-9-/t16-,17+,19?,22+,24-/m1/s1
InChIKeyKOOXCMHAQYFPAZ-VWLTYPKASA-N
MW491.58 g/mol
LogP3.04
Rot. Bonds6

About (2E,5S,9R,11Z,13R,14S)-21-(2-aminoethoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one

(2E,5S,9R,11Z,13R,14S)-21-(2-aminoethoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one (PubChem CID 59466923) has the molecular formula C26H37NO8 and a molecular weight of 491.58 g/mol. Its IUPAC name is (2E,5S,9R,11Z,13R,14S)-21-(2-aminoethoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one.

Molecular Properties

Compound Name(2E,5S,9R,11Z,13R,14S)-21-(2-aminoethoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one
PubChem CID59466923
Molecular FormulaC26H37NO8
Molecular Weight491.58 g/mol
Exact Mass491.25
IUPAC Name(2E,5S,9R,11Z,13R,14S)-21-(2-aminoethoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one
SMILESCOCOc1ccc(OCCN)c2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(O)[C@H]1OC(C)(C)O[C@H]1C/C=C/2
InChIInChI=1S/C26H37NO8/c1-16-9-10-19(28)24-22(34-26(3,4)35-24)8-6-7-18-20(31-14-13-27)11-12-21(32-15-30-5)23(18)25(29)33-17(16)2/h6-7,9-12,16-17,19,22,24,28H,8,13-15,27H2,1-5H3/b7-6+,10-9-/t16-,17+,19?,22+,24-/m1/s1
InChIKeyKOOXCMHAQYFPAZ-VWLTYPKASA-N
XLogP3.04
TPSA118.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2E,5S,9R,11Z,13R,14S)-21-(2-aminoethoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,5S,9R,11Z,13R,14S)-21-(2-aminoethoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one?
The IUPAC name of (2E,5S,9R,11Z,13R,14S)-21-(2-aminoethoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one (CID 59466923) is (2E,5S,9R,11Z,13R,14S)-21-(2-aminoethoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one.
What is the SMILES notation for (2E,5S,9R,11Z,13R,14S)-21-(2-aminoethoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one?
The canonical SMILES for (2E,5S,9R,11Z,13R,14S)-21-(2-aminoethoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one is COCOc1ccc(OCCN)c2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(O)[C@H]1OC(C)(C)O[C@H]1C/C=C/2.
What is the InChIKey of (2E,5S,9R,11Z,13R,14S)-21-(2-aminoethoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one?
The InChIKey is KOOXCMHAQYFPAZ-VWLTYPKASA-N. The full InChI is InChI=1S/C26H37NO8/c1-16-9-10-19(28)24-22(34-26(3,4)35-24)8-6-7-18-20(31-14-13-27)11-12-21(32-15-30-5)23(18)25(29)33-17(16)2/h6-7,9-12,16-17,19,22,24,28H,8,13-15,27H2,1-5H3/b7-6+,10-9-/t16-,17+,19?,22+,24-/m1/s1.
What are the key properties of (2E,5S,9R,11Z,13R,14S)-21-(2-aminoethoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one?
(2E,5S,9R,11Z,13R,14S)-21-(2-aminoethoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one has a molecular weight of 491.58 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S,9R,11Z,13R,14S)-21-(2-aminoethoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one is sourced from PubChem (CID 59466923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).