(3E,5E,7S,8S,11E,13E,15S,16S)-16-[(2S,3R,4S)-4-[(2S,4S,5S,6S)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-8-[(2R,3S,4S)-4-[(2R,4R,5R,6R)-4-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione

C56H92O18 — CID 10373872

About (3E,5E,7S,8S,11E,13E,15S,16S)-16-[(2S,3R,4S)-4-[(2S,4S,5S,6S)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-8-[(2R,3S,4S)-4-[(2R,4R,5R,6R)-4-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione

(3E,5E,7S,8S,11E,13E,15S,16S)-16-[(2S,3R,4S)-4-[(2S,4S,5S,6S)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-8-[(2R,3S,4S)-4-[(2R,4R,5R,6R)-4-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione (PubChem CID 10373872) has the molecular formula C56H92O18 and a molecular weight of 1053.33 g/mol. Its IUPAC name is (3E,5E,7S,8S,11E,13E,15S,16S)-16-[(2S,3R,4S)-4-[(2S,4S,5S,6S)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-8-[(2R,3S,4S)-4-[(2R,4R,5R,6R)-4-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione.

Molecular Properties

• Compound Name: (3E,5E,7S,8S,11E,13E,15S,16S)-16-[(2S,3R,4S)-4-[(2S,4S,5S,6S)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-8-[(2R,3S,4S)-4-[(2R,4R,5R,6R)-4-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
• PubChem CID: 10373872
• Molecular Formula: C56H92O18
• Molecular Weight: 1053.33 g/mol
• Exact Mass: 1052.63
• IUPAC Name: (3E,5E,7S,8S,11E,13E,15S,16S)-16-[(2S,3R,4S)-4-[(2S,4S,5S,6S)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-8-[(2R,3S,4S)-4-[(2R,4R,5R,6R)-4-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
• SMILES: CC[C@@H]1[C@@H](C)O[C@@](OC)([C@@H](C)[C@@H](O)[C@@H](C)[C@H]2OC(=O)/C=C/C=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@]3(OC)C[C@H](O[C@@H]4C[C@@H](O)[C@@H](O)[C@@H](C)O4)[C@@H](CC)[C@H](C)O3)OC(=O)/C=C/C=C/[C@@H]2C)C[C@H]1O[C@@H]1C[C@H](O)[C@H](O)[C@H](C)O1
• InChI: InChI=1S/C56H92O18/c1-15-39-35(9)73-55(65-13,27-43(39)69-47-25-41(57)51(63)37(11)67-47)33(7)49(61)31(5)53-29(3)21-17-19-24-46(60)72-54(30(4)22-18-20-23-45(59)71-53)32(6)50(62)34(8)56(66-14)28-44(40(16-2)36(10)74-56)70-48-26-42(58)52(64)38(12)68-48/h17-24,29-44,47-54,57-58,61-64H,15-16,25-28H2,1-14H3/b21-17+,22-18+,23-20+,24-19+/t29-,30-,31-,32+,33-,34-,35-,36+,37+,38-,39-,40+,41+,42-,43-,44+,47+,48+,49+,50-,51-,52+,53-,54-,55-,56+/m0/s1
• InChIKey: BQBQRISTBZWETD-HWDJHONTSA-N
• XLogP: 5.43
• TPSA: 247.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1053.33
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (3E,5E,7S,8S,11E,13E,15S,16S)-16-[(2S,3R,4S)-4-[(2S,4S,5S,6S)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-8-[(2R,3S,4S)-4-[(2R,4R,5R,6R)-4-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione?

The IUPAC name of (3E,5E,7S,8S,11E,13E,15S,16S)-16-[(2S,3R,4S)-4-[(2S,4S,5S,6S)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-8-[(2R,3S,4S)-4-[(2R,4R,5R,6R)-4-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione (CID 10373872) is (3E,5E,7S,8S,11E,13E,15S,16S)-16-[(2S,3R,4S)-4-[(2S,4S,5S,6S)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-8-[(2R,3S,4S)-4-[(2R,4R,5R,6R)-4-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione.

What is the SMILES notation for (3E,5E,7S,8S,11E,13E,15S,16S)-16-[(2S,3R,4S)-4-[(2S,4S,5S,6S)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-8-[(2R,3S,4S)-4-[(2R,4R,5R,6R)-4-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione?

The canonical SMILES for (3E,5E,7S,8S,11E,13E,15S,16S)-16-[(2S,3R,4S)-4-[(2S,4S,5S,6S)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-8-[(2R,3S,4S)-4-[(2R,4R,5R,6R)-4-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione is CC[C@@H]1[C@@H](C)O[C@@](OC)([C@@H](C)[C@@H](O)[C@@H](C)[C@H]2OC(=O)/C=C/C=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@]3(OC)C[C@H](O[C@@H]4C[C@@H](O)[C@@H](O)[C@@H](C)O4)[C@@H](CC)[C@H](C)O3)OC(=O)/C=C/C=C/[C@@H]2C)C[C@H]1O[C@@H]1C[C@H](O)[C@H](O)[C@H](C)O1.

What is the InChIKey of (3E,5E,7S,8S,11E,13E,15S,16S)-16-[(2S,3R,4S)-4-[(2S,4S,5S,6S)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-8-[(2R,3S,4S)-4-[(2R,4R,5R,6R)-4-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione?

The InChIKey is BQBQRISTBZWETD-HWDJHONTSA-N. The full InChI is InChI=1S/C56H92O18/c1-15-39-35(9)73-55(65-13,27-43(39)69-47-25-41(57)51(63)37(11)67-47)33(7)49(61)31(5)53-29(3)21-17-19-24-46(60)72-54(30(4)22-18-20-23-45(59)71-53)32(6)50(62)34(8)56(66-14)28-44(40(16-2)36(10)74-56)70-48-26-42(58)52(64)38(12)68-48/h17-24,29-44,47-54,57-58,61-64H,15-16,25-28H2,1-14H3/b21-17+,22-18+,23-20+,24-19+/t29-,30-,31-,32+,33-,34-,35-,36+,37+,38-,39-,40+,41+,42-,43-,44+,47+,48+,49+,50-,51-,52+,53-,54-,55-,56+/m0/s1.

What are the key properties of (3E,5E,7S,8S,11E,13E,15S,16S)-16-[(2S,3R,4S)-4-[(2S,4S,5S,6S)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-8-[(2R,3S,4S)-4-[(2R,4R,5R,6R)-4-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione?

(3E,5E,7S,8S,11E,13E,15S,16S)-16-[(2S,3R,4S)-4-[(2S,4S,5S,6S)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-8-[(2R,3S,4S)-4-[(2R,4R,5R,6R)-4-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione has a molecular weight of 1053.33 g/mol, XLogP of 5.43, 16 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E,7S,8S,11E,13E,15S,16S)-16-[(2S,3R,4S)-4-[(2S,4S,5S,6S)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-8-[(2R,3S,4S)-4-[(2R,4R,5R,6R)-4-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione is sourced from PubChem (CID 10373872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).