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

C49H80O14 — CID 164624777

About (3E,5E,7S,8S,11E,13E,15S,16S)-8-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(E,2S,3S,4R,8S,9R)-8-ethyl-3,5,9-trihydroxy-4-methyldec-6-en-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,5R,6R)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(E,2S,3S,4R,8S,9R)-8-ethyl-3,5,9-trihydroxy-4-methyldec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione (PubChem CID 164624777) has the molecular formula C49H80O14 and a molecular weight of 893.17 g/mol. Its IUPAC name is (3E,5E,7S,8S,11E,13E,15S,16S)-8-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(E,2S,3S,4R,8S,9R)-8-ethyl-3,5,9-trihydroxy-4-methyldec-6-en-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,5R,6R)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(E,2S,3S,4R,8S,9R)-8-ethyl-3,5,9-trihydroxy-4-methyldec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
• PubChem CID: 164624777
• Molecular Formula: C49H80O14
• Molecular Weight: 893.17 g/mol
• Exact Mass: 892.55
• IUPAC Name: (3E,5E,7S,8S,11E,13E,15S,16S)-8-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(E,2S,3S,4R,8S,9R)-8-ethyl-3,5,9-trihydroxy-4-methyldec-6-en-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(O)/C=C/[C@H](CC)[C@@H](C)O)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/C49H80O14/c1-13-36(33(9)50)23-24-38(51)29(5)44(55)30(6)47-27(3)19-15-17-22-42(54)62-48(28(4)20-16-18-21-41(53)61-47)31(7)45(56)32(8)49(58-12)26-40(37(14-2)34(10)63-49)60-43-25-39(52)46(57)35(11)59-43/h15-24,27-40,43-48,50-52,55-57H,13-14,25-26H2,1-12H3/b19-15+,20-16+,21-18+,22-17+,24-23+/t27-,28-,29+,30-,31-,32-,33+,34+,35-,36-,37+,38?,39-,40+,43-,44-,45+,46+,47-,48-,49+/m0/s1
• InChIKey: PVBQQUMUUNWFAH-GKIUGWBJSA-N
• XLogP: 5.33
• TPSA: 210.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	893.17
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E,5E,7S,8S,11E,13E,15S,16S)-8-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(E,2S,3S,4R,8S,9R)-8-ethyl-3,5,9-trihydroxy-4-methyldec-6-en-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,5R,6R)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(E,2S,3S,4R,8S,9R)-8-ethyl-3,5,9-trihydroxy-4-methyldec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione (CID 164624777) is (3E,5E,7S,8S,11E,13E,15S,16S)-8-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(E,2S,3S,4R,8S,9R)-8-ethyl-3,5,9-trihydroxy-4-methyldec-6-en-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,5R,6R)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(E,2S,3S,4R,8S,9R)-8-ethyl-3,5,9-trihydroxy-4-methyldec-6-en-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,5R,6R)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(E,2S,3S,4R,8S,9R)-8-ethyl-3,5,9-trihydroxy-4-methyldec-6-en-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(O)/C=C/[C@H](CC)[C@@H](C)O)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)-8-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(E,2S,3S,4R,8S,9R)-8-ethyl-3,5,9-trihydroxy-4-methyldec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione?

The InChIKey is PVBQQUMUUNWFAH-GKIUGWBJSA-N. The full InChI is InChI=1S/C49H80O14/c1-13-36(33(9)50)23-24-38(51)29(5)44(55)30(6)47-27(3)19-15-17-22-42(54)62-48(28(4)20-16-18-21-41(53)61-47)31(7)45(56)32(8)49(58-12)26-40(37(14-2)34(10)63-49)60-43-25-39(52)46(57)35(11)59-43/h15-24,27-40,43-48,50-52,55-57H,13-14,25-26H2,1-12H3/b19-15+,20-16+,21-18+,22-17+,24-23+/t27-,28-,29+,30-,31-,32-,33+,34+,35-,36-,37+,38?,39-,40+,43-,44-,45+,46+,47-,48-,49+/m0/s1.

What are the key properties of (3E,5E,7S,8S,11E,13E,15S,16S)-8-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(E,2S,3S,4R,8S,9R)-8-ethyl-3,5,9-trihydroxy-4-methyldec-6-en-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,5R,6R)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(E,2S,3S,4R,8S,9R)-8-ethyl-3,5,9-trihydroxy-4-methyldec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione has a molecular weight of 893.17 g/mol, XLogP of 5.33, 16 rotatable bonds, 6 hydrogen bond donors, and 14 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,5R,6R)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(E,2S,3S,4R,8S,9R)-8-ethyl-3,5,9-trihydroxy-4-methyldec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione is sourced from PubChem (CID 164624777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).