(1R,3S,6R,15E,17E,19E,21E,23E,28S,29S)-11-ethyl-1,3,6,28,29-pentahydroxy-13-[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-12,14,28-trimethyl-25-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-10,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-5,9-dione

C47H74O18 — CID 139308777

About (1R,3S,6R,15E,17E,19E,21E,23E,28S,29S)-11-ethyl-1,3,6,28,29-pentahydroxy-13-[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-12,14,28-trimethyl-25-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-10,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-5,9-dione

(1R,3S,6R,15E,17E,19E,21E,23E,28S,29S)-11-ethyl-1,3,6,28,29-pentahydroxy-13-[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-12,14,28-trimethyl-25-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-10,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-5,9-dione (PubChem CID 139308777) has the molecular formula C47H74O18 and a molecular weight of 927.09 g/mol. Its IUPAC name is (1R,3S,6R,15E,17E,19E,21E,23E,28S,29S)-11-ethyl-1,3,6,28,29-pentahydroxy-13-[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-12,14,28-trimethyl-25-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-10,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-5,9-dione.

Molecular Properties

• Compound Name: (1R,3S,6R,15E,17E,19E,21E,23E,28S,29S)-11-ethyl-1,3,6,28,29-pentahydroxy-13-[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-12,14,28-trimethyl-25-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-10,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-5,9-dione
• PubChem CID: 139308777
• Molecular Formula: C47H74O18
• Molecular Weight: 927.09 g/mol
• Exact Mass: 926.49
• IUPAC Name: (1R,3S,6R,15E,17E,19E,21E,23E,28S,29S)-11-ethyl-1,3,6,28,29-pentahydroxy-13-[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-12,14,28-trimethyl-25-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-10,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-5,9-dione
• SMILES: CCC1OC(=O)CC[C@@H](O)C(=O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@](C)(O)C(CC(O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C(C)C(O[C@H]3C[C@@H](O)[C@@H](OC)[C@H](C)O3)C1C)O2
• InChI: InChI=1S/C47H74O18/c1-8-35-27(3)43(64-39-23-34(51)44(59-7)29(5)60-39)26(2)17-15-13-11-9-10-12-14-16-18-31(62-45-42(56)41(55)40(54)28(4)61-45)22-37-46(6,57)36(52)25-47(58,65-37)24-30(48)21-33(50)32(49)19-20-38(53)63-35/h9-18,26-32,34-37,39-45,48-49,51-52,54-58H,8,19-25H2,1-7H3/b10-9+,13-11+,14-12+,17-15+,18-16+/t26?,27?,28-,29+,30+,31?,32-,34-,35?,36+,37?,39+,40-,41+,42+,43?,44+,45+,46+,47-/m1/s1
• InChIKey: ZMVXNUWJXQMQLB-IAFILNPASA-N
• XLogP: 1.31
• TPSA: 280.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.09
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,15E,17E,19E,21E,23E,28S,29S)-11-ethyl-1,3,6,28,29-pentahydroxy-13-[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-12,14,28-trimethyl-25-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-10,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-5,9-dione?

The IUPAC name of (1R,3S,6R,15E,17E,19E,21E,23E,28S,29S)-11-ethyl-1,3,6,28,29-pentahydroxy-13-[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-12,14,28-trimethyl-25-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-10,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-5,9-dione (CID 139308777) is (1R,3S,6R,15E,17E,19E,21E,23E,28S,29S)-11-ethyl-1,3,6,28,29-pentahydroxy-13-[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-12,14,28-trimethyl-25-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-10,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-5,9-dione.

What is the SMILES notation for (1R,3S,6R,15E,17E,19E,21E,23E,28S,29S)-11-ethyl-1,3,6,28,29-pentahydroxy-13-[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-12,14,28-trimethyl-25-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-10,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-5,9-dione?

The canonical SMILES for (1R,3S,6R,15E,17E,19E,21E,23E,28S,29S)-11-ethyl-1,3,6,28,29-pentahydroxy-13-[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-12,14,28-trimethyl-25-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-10,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-5,9-dione is CCC1OC(=O)CC[C@@H](O)C(=O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@](C)(O)C(CC(O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C(C)C(O[C@H]3C[C@@H](O)[C@@H](OC)[C@H](C)O3)C1C)O2.

What is the InChIKey of (1R,3S,6R,15E,17E,19E,21E,23E,28S,29S)-11-ethyl-1,3,6,28,29-pentahydroxy-13-[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-12,14,28-trimethyl-25-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-10,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-5,9-dione?

The InChIKey is ZMVXNUWJXQMQLB-IAFILNPASA-N. The full InChI is InChI=1S/C47H74O18/c1-8-35-27(3)43(64-39-23-34(51)44(59-7)29(5)60-39)26(2)17-15-13-11-9-10-12-14-16-18-31(62-45-42(56)41(55)40(54)28(4)61-45)22-37-46(6,57)36(52)25-47(58,65-37)24-30(48)21-33(50)32(49)19-20-38(53)63-35/h9-18,26-32,34-37,39-45,48-49,51-52,54-58H,8,19-25H2,1-7H3/b10-9+,13-11+,14-12+,17-15+,18-16+/t26?,27?,28-,29+,30+,31?,32-,34-,35?,36+,37?,39+,40-,41+,42+,43?,44+,45+,46+,47-/m1/s1.

What are the key properties of (1R,3S,6R,15E,17E,19E,21E,23E,28S,29S)-11-ethyl-1,3,6,28,29-pentahydroxy-13-[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-12,14,28-trimethyl-25-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-10,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-5,9-dione?

(1R,3S,6R,15E,17E,19E,21E,23E,28S,29S)-11-ethyl-1,3,6,28,29-pentahydroxy-13-[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-12,14,28-trimethyl-25-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-10,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-5,9-dione has a molecular weight of 927.09 g/mol, XLogP of 1.31, 6 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,6R,15E,17E,19E,21E,23E,28S,29S)-11-ethyl-1,3,6,28,29-pentahydroxy-13-[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-12,14,28-trimethyl-25-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-10,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-5,9-dione is sourced from PubChem (CID 139308777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).