(2E,5S,9R,13R,14S)-20-ethoxy-7,7,10,13,14,18-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,18,20-tetraen-16-one;(2E,5S,9R,13R,14S)-20-ethoxy-10-hydroxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,18,20-tetraen-16-one

C51H74O11 — CID 160920279

IUPAC(2E,5S,9R,13R,14S)-20-ethoxy-7,7,10,13,14,18-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,18,20-tetraen-16-one;(2E,5S,9R,13R,14S)-20-ethoxy-10-hydroxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,18,20-tetraen-16-one
SMILESCCOc1cc(C)c2c(c1)/C=C/C[C@@H]1OC(C)(C)O[C@@H]1C(C)CC[C@@H](C)[C@H](C)OC2=O.CCOc1cc(C)c2c(c1)/C=C/C[C@@H]1OC(C)(C)O[C@@H]1C(O)CC[C@@H](C)[C@H](C)OC2=O
InChIInChI=1S/C26H38O5.C25H36O6/c1-8-28-21-14-18(4)23-20(15-21)10-9-11-22-24(31-26(6,7)30-22)17(3)13-12-16(2)19(5)29-25(23)27;1-7-28-19-13-16(3)22-18(14-19)9-8-10-21-23(31-25(5,6)30-21)20(26)12-11-15(2)17(4)29-24(22)27/h9-10,14-17,19,22,24H,8,11-13H2,1-7H3;8-9,13-15,17,20-21,23,26H,7,10-12H2,1-6H3/b10-9+;9-8+/t16-,17?,19+,22+,24-;15-,17+,20?,21+,23-/m11/s1
InChIKeySRXYIOZHHVHXTL-GBYIHQEMSA-N
MW863.14 g/mol
LogP10.58
Rot. Bonds4

About (2E,5S,9R,13R,14S)-20-ethoxy-7,7,10,13,14,18-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,18,20-tetraen-16-one;(2E,5S,9R,13R,14S)-20-ethoxy-10-hydroxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,18,20-tetraen-16-one

(2E,5S,9R,13R,14S)-20-ethoxy-7,7,10,13,14,18-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,18,20-tetraen-16-one;(2E,5S,9R,13R,14S)-20-ethoxy-10-hydroxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,18,20-tetraen-16-one (PubChem CID 160920279) has the molecular formula C51H74O11 and a molecular weight of 863.14 g/mol. Its IUPAC name is (2E,5S,9R,13R,14S)-20-ethoxy-7,7,10,13,14,18-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,18,20-tetraen-16-one;(2E,5S,9R,13R,14S)-20-ethoxy-10-hydroxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,18,20-tetraen-16-one.

Molecular Properties

Compound Name(2E,5S,9R,13R,14S)-20-ethoxy-7,7,10,13,14,18-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,18,20-tetraen-16-one;(2E,5S,9R,13R,14S)-20-ethoxy-10-hydroxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,18,20-tetraen-16-one
PubChem CID160920279
Molecular FormulaC51H74O11
Molecular Weight863.14 g/mol
Exact Mass862.52
IUPAC Name(2E,5S,9R,13R,14S)-20-ethoxy-7,7,10,13,14,18-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,18,20-tetraen-16-one;(2E,5S,9R,13R,14S)-20-ethoxy-10-hydroxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,18,20-tetraen-16-one
SMILESCCOc1cc(C)c2c(c1)/C=C/C[C@@H]1OC(C)(C)O[C@@H]1C(C)CC[C@@H](C)[C@H](C)OC2=O.CCOc1cc(C)c2c(c1)/C=C/C[C@@H]1OC(C)(C)O[C@@H]1C(O)CC[C@@H](C)[C@H](C)OC2=O
InChIInChI=1S/C26H38O5.C25H36O6/c1-8-28-21-14-18(4)23-20(15-21)10-9-11-22-24(31-26(6,7)30-22)17(3)13-12-16(2)19(5)29-25(23)27;1-7-28-19-13-16(3)22-18(14-19)9-8-10-21-23(31-25(5,6)30-21)20(26)12-11-15(2)17(4)29-24(22)27/h9-10,14-17,19,22,24H,8,11-13H2,1-7H3;8-9,13-15,17,20-21,23,26H,7,10-12H2,1-6H3/b10-9+;9-8+/t16-,17?,19+,22+,24-;15-,17+,20?,21+,23-/m11/s1
InChIKeySRXYIOZHHVHXTL-GBYIHQEMSA-N
XLogP10.58
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.14
LogP ≤ 510.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (2E,5S,9R,13R,14S)-20-ethoxy-7,7,10,13,14,18-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,18,20-tetraen-16-one;(2E,5S,9R,13R,14S)-20-ethoxy-10-hydroxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,18,20-tetraen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,5S,9R,13R,14S)-20-ethoxy-7,7,10,13,14,18-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,18,20-tetraen-16-one;(2E,5S,9R,13R,14S)-20-ethoxy-10-hydroxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,18,20-tetraen-16-one?
The IUPAC name of (2E,5S,9R,13R,14S)-20-ethoxy-7,7,10,13,14,18-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,18,20-tetraen-16-one;(2E,5S,9R,13R,14S)-20-ethoxy-10-hydroxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,18,20-tetraen-16-one (CID 160920279) is (2E,5S,9R,13R,14S)-20-ethoxy-7,7,10,13,14,18-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,18,20-tetraen-16-one;(2E,5S,9R,13R,14S)-20-ethoxy-10-hydroxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,18,20-tetraen-16-one.
What is the SMILES notation for (2E,5S,9R,13R,14S)-20-ethoxy-7,7,10,13,14,18-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,18,20-tetraen-16-one;(2E,5S,9R,13R,14S)-20-ethoxy-10-hydroxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,18,20-tetraen-16-one?
The canonical SMILES for (2E,5S,9R,13R,14S)-20-ethoxy-7,7,10,13,14,18-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,18,20-tetraen-16-one;(2E,5S,9R,13R,14S)-20-ethoxy-10-hydroxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,18,20-tetraen-16-one is CCOc1cc(C)c2c(c1)/C=C/C[C@@H]1OC(C)(C)O[C@@H]1C(C)CC[C@@H](C)[C@H](C)OC2=O.CCOc1cc(C)c2c(c1)/C=C/C[C@@H]1OC(C)(C)O[C@@H]1C(O)CC[C@@H](C)[C@H](C)OC2=O.
What is the InChIKey of (2E,5S,9R,13R,14S)-20-ethoxy-7,7,10,13,14,18-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,18,20-tetraen-16-one;(2E,5S,9R,13R,14S)-20-ethoxy-10-hydroxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,18,20-tetraen-16-one?
The InChIKey is SRXYIOZHHVHXTL-GBYIHQEMSA-N. The full InChI is InChI=1S/C26H38O5.C25H36O6/c1-8-28-21-14-18(4)23-20(15-21)10-9-11-22-24(31-26(6,7)30-22)17(3)13-12-16(2)19(5)29-25(23)27;1-7-28-19-13-16(3)22-18(14-19)9-8-10-21-23(31-25(5,6)30-21)20(26)12-11-15(2)17(4)29-24(22)27/h9-10,14-17,19,22,24H,8,11-13H2,1-7H3;8-9,13-15,17,20-21,23,26H,7,10-12H2,1-6H3/b10-9+;9-8+/t16-,17?,19+,22+,24-;15-,17+,20?,21+,23-/m11/s1.
What are the key properties of (2E,5S,9R,13R,14S)-20-ethoxy-7,7,10,13,14,18-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,18,20-tetraen-16-one;(2E,5S,9R,13R,14S)-20-ethoxy-10-hydroxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,18,20-tetraen-16-one?
(2E,5S,9R,13R,14S)-20-ethoxy-7,7,10,13,14,18-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,18,20-tetraen-16-one;(2E,5S,9R,13R,14S)-20-ethoxy-10-hydroxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,18,20-tetraen-16-one has a molecular weight of 863.14 g/mol, XLogP of 10.58, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S,9R,13R,14S)-20-ethoxy-7,7,10,13,14,18-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,18,20-tetraen-16-one;(2E,5S,9R,13R,14S)-20-ethoxy-10-hydroxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,18,20-tetraen-16-one is sourced from PubChem (CID 160920279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).