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

C42H68O12 — CID 10898003

About (3E,5E,7S,8S,11E,13E,15S,16S)-8-[(2S,3R,4S)-4-[(2R,4R,5S)-5-ethyl-2,4-dihydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-5-ethyl-2,4-dihydroxy-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)-8-[(2S,3R,4S)-4-[(2R,4R,5S)-5-ethyl-2,4-dihydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-5-ethyl-2,4-dihydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione (PubChem CID 10898003) has the molecular formula C42H68O12 and a molecular weight of 764.99 g/mol. Its IUPAC name is (3E,5E,7S,8S,11E,13E,15S,16S)-8-[(2S,3R,4S)-4-[(2R,4R,5S)-5-ethyl-2,4-dihydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-5-ethyl-2,4-dihydroxy-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)-8-[(2S,3R,4S)-4-[(2R,4R,5S)-5-ethyl-2,4-dihydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-5-ethyl-2,4-dihydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
• PubChem CID: 10898003
• Molecular Formula: C42H68O12
• Molecular Weight: 764.99 g/mol
• Exact Mass: 764.47
• IUPAC Name: (3E,5E,7S,8S,11E,13E,15S,16S)-8-[(2S,3R,4S)-4-[(2R,4R,5S)-5-ethyl-2,4-dihydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-5-ethyl-2,4-dihydroxy-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](O)C[C@](O)([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(O)C[C@@H](O)[C@H](CC)C(C)O3)OC(=O)/C=C/C=C/[C@@H]2C)O[C@@H]1C
• InChI: InChI=1S/C42H68O12/c1-11-31-29(9)53-41(49,21-33(31)43)27(7)37(47)25(5)39-23(3)17-13-15-20-36(46)52-40(24(4)18-14-16-19-35(45)51-39)26(6)38(48)28(8)42(50)22-34(44)32(12-2)30(10)54-42/h13-20,23-34,37-40,43-44,47-50H,11-12,21-22H2,1-10H3/b17-13+,18-14+,19-16+,20-15+/t23-,24-,25-,26-,27-,28-,29+,30?,31+,32+,33+,34+,37+,38+,39-,40-,41+,42+/m0/s1
• InChIKey: FZVDPQGCODOHQO-VBCGQACKSA-N
• XLogP: 4.36
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.99
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3E,5E,7S,8S,11E,13E,15S,16S)-8-[(2S,3R,4S)-4-[(2R,4R,5S)-5-ethyl-2,4-dihydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-5-ethyl-2,4-dihydroxy-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)-8-[(2S,3R,4S)-4-[(2R,4R,5S)-5-ethyl-2,4-dihydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-5-ethyl-2,4-dihydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione (CID 10898003) is (3E,5E,7S,8S,11E,13E,15S,16S)-8-[(2S,3R,4S)-4-[(2R,4R,5S)-5-ethyl-2,4-dihydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-5-ethyl-2,4-dihydroxy-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)-8-[(2S,3R,4S)-4-[(2R,4R,5S)-5-ethyl-2,4-dihydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-5-ethyl-2,4-dihydroxy-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)-8-[(2S,3R,4S)-4-[(2R,4R,5S)-5-ethyl-2,4-dihydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-5-ethyl-2,4-dihydroxy-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](O)C[C@](O)([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(O)C[C@@H](O)[C@H](CC)C(C)O3)OC(=O)/C=C/C=C/[C@@H]2C)O[C@@H]1C.

What is the InChIKey of (3E,5E,7S,8S,11E,13E,15S,16S)-8-[(2S,3R,4S)-4-[(2R,4R,5S)-5-ethyl-2,4-dihydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-5-ethyl-2,4-dihydroxy-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 FZVDPQGCODOHQO-VBCGQACKSA-N. The full InChI is InChI=1S/C42H68O12/c1-11-31-29(9)53-41(49,21-33(31)43)27(7)37(47)25(5)39-23(3)17-13-15-20-36(46)52-40(24(4)18-14-16-19-35(45)51-39)26(6)38(48)28(8)42(50)22-34(44)32(12-2)30(10)54-42/h13-20,23-34,37-40,43-44,47-50H,11-12,21-22H2,1-10H3/b17-13+,18-14+,19-16+,20-15+/t23-,24-,25-,26-,27-,28-,29+,30?,31+,32+,33+,34+,37+,38+,39-,40-,41+,42+/m0/s1.

What are the key properties of (3E,5E,7S,8S,11E,13E,15S,16S)-8-[(2S,3R,4S)-4-[(2R,4R,5S)-5-ethyl-2,4-dihydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-5-ethyl-2,4-dihydroxy-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)-8-[(2S,3R,4S)-4-[(2R,4R,5S)-5-ethyl-2,4-dihydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-5-ethyl-2,4-dihydroxy-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 764.99 g/mol, XLogP of 4.36, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E,7S,8S,11E,13E,15S,16S)-8-[(2S,3R,4S)-4-[(2R,4R,5S)-5-ethyl-2,4-dihydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-5-ethyl-2,4-dihydroxy-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 10898003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).