(2E,5S,9S,11Z,14S)-18-hydroxy-20-methoxy-7,7,14-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione;(2E,5S,9S,11Z,14S)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione

C46H58N2O13 — CID 158419290

About (2E,5S,9S,11Z,14S)-18-hydroxy-20-methoxy-7,7,14-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione;(2E,5S,9S,11Z,14S)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione

(2E,5S,9S,11Z,14S)-18-hydroxy-20-methoxy-7,7,14-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione;(2E,5S,9S,11Z,14S)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione (PubChem CID 158419290) has the molecular formula C46H58N2O13 and a molecular weight of 846.97 g/mol. Its IUPAC name is (2E,5S,9S,11Z,14S)-18-hydroxy-20-methoxy-7,7,14-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione;(2E,5S,9S,11Z,14S)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione.

Molecular Properties

• Compound Name: (2E,5S,9S,11Z,14S)-18-hydroxy-20-methoxy-7,7,14-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione;(2E,5S,9S,11Z,14S)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione
• PubChem CID: 158419290
• Molecular Formula: C46H58N2O13
• Molecular Weight: 846.97 g/mol
• Exact Mass: 846.39
• IUPAC Name: (2E,5S,9S,11Z,14S)-18-hydroxy-20-methoxy-7,7,14-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione;(2E,5S,9S,11Z,14S)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione
• SMILES: COCOc1cc(OC)cc2c1C(=O)N[C@@H](C)C/C=C\C(=O)[C@H]1OC(C)(C)O[C@H]1C/C=C/2.COc1cc(O)c2c(c1)/C=C/C[C@@H]1OC(C)(C)O[C@@H]1C(=O)/C=C\C[C@H](C)NC2=O
• InChI: InChI=1S/C24H31NO7.C22H27NO6/c1-15-8-6-10-18(26)22-19(31-24(2,3)32-22)11-7-9-16-12-17(29-5)13-20(30-14-28-4)21(16)23(27)25-15;1-13-7-5-9-16(24)20-18(28-22(2,3)29-20)10-6-8-14-11-15(27-4)12-17(25)19(14)21(26)23-13/h6-7,9-10,12-13,15,19,22H,8,11,14H2,1-5H3,(H,25,27);5-6,8-9,11-13,18,20,25H,7,10H2,1-4H3,(H,23,26)/b9-7+,10-6-;8-6+,9-5-/t15-,19-,22+;13-,18-,20+/m00/s1
• InChIKey: HAHDRBPMYUCHTH-KTCOMBBRSA-N
• XLogP: 6.22
• TPSA: 186.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.97
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,5S,9S,11Z,14S)-18-hydroxy-20-methoxy-7,7,14-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione;(2E,5S,9S,11Z,14S)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione?

The IUPAC name of (2E,5S,9S,11Z,14S)-18-hydroxy-20-methoxy-7,7,14-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione;(2E,5S,9S,11Z,14S)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione (CID 158419290) is (2E,5S,9S,11Z,14S)-18-hydroxy-20-methoxy-7,7,14-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione;(2E,5S,9S,11Z,14S)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione.

What is the SMILES notation for (2E,5S,9S,11Z,14S)-18-hydroxy-20-methoxy-7,7,14-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione;(2E,5S,9S,11Z,14S)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione?

The canonical SMILES for (2E,5S,9S,11Z,14S)-18-hydroxy-20-methoxy-7,7,14-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione;(2E,5S,9S,11Z,14S)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione is COCOc1cc(OC)cc2c1C(=O)N[C@@H](C)C/C=C\C(=O)[C@H]1OC(C)(C)O[C@H]1C/C=C/2.COc1cc(O)c2c(c1)/C=C/C[C@@H]1OC(C)(C)O[C@@H]1C(=O)/C=C\C[C@H](C)NC2=O.

What is the InChIKey of (2E,5S,9S,11Z,14S)-18-hydroxy-20-methoxy-7,7,14-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione;(2E,5S,9S,11Z,14S)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione?

The InChIKey is HAHDRBPMYUCHTH-KTCOMBBRSA-N. The full InChI is InChI=1S/C24H31NO7.C22H27NO6/c1-15-8-6-10-18(26)22-19(31-24(2,3)32-22)11-7-9-16-12-17(29-5)13-20(30-14-28-4)21(16)23(27)25-15;1-13-7-5-9-16(24)20-18(28-22(2,3)29-20)10-6-8-14-11-15(27-4)12-17(25)19(14)21(26)23-13/h6-7,9-10,12-13,15,19,22H,8,11,14H2,1-5H3,(H,25,27);5-6,8-9,11-13,18,20,25H,7,10H2,1-4H3,(H,23,26)/b9-7+,10-6-;8-6+,9-5-/t15-,19-,22+;13-,18-,20+/m00/s1.

What are the key properties of (2E,5S,9S,11Z,14S)-18-hydroxy-20-methoxy-7,7,14-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione;(2E,5S,9S,11Z,14S)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione?

(2E,5S,9S,11Z,14S)-18-hydroxy-20-methoxy-7,7,14-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione;(2E,5S,9S,11Z,14S)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione has a molecular weight of 846.97 g/mol, XLogP of 6.22, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S,9S,11Z,14S)-18-hydroxy-20-methoxy-7,7,14-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione;(2E,5S,9S,11Z,14S)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione is sourced from PubChem (CID 158419290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).