(2R,6E,8S,10S,16R)-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[[(4R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,13-dione

C37H58O15 — CID 134828007

About (2R,6E,8S,10S,16R)-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[[(4R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,13-dione

(2R,6E,8S,10S,16R)-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[[(4R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,13-dione (PubChem CID 134828007) has the molecular formula C37H58O15 and a molecular weight of 742.86 g/mol. Its IUPAC name is (2R,6E,8S,10S,16R)-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[[(4R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,13-dione.

Molecular Properties

• Compound Name: (2R,6E,8S,10S,16R)-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[[(4R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,13-dione
• PubChem CID: 134828007
• Molecular Formula: C37H58O15
• Molecular Weight: 742.86 g/mol
• Exact Mass: 742.38
• IUPAC Name: (2R,6E,8S,10S,16R)-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[[(4R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,13-dione
• SMILES: CO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@@H]2C(C)OC(=O)/C=C/[C@H](C)C(O[C@@H]3O[C@H](C)CC4(OC(=O)O[C@@H]4C)C3O)[C@@H](C)CC(C)C(=O)CC[C@H]3OC23)[C@@H]1OC
• InChI: InChI=1S/C37H58O15/c1-17-10-13-27(39)47-21(5)24(16-45-34-32(44-9)31(43-8)28(40)22(6)48-34)30-26(50-30)12-11-25(38)18(2)14-19(3)29(17)51-35-33(41)37(15-20(4)46-35)23(7)49-36(42)52-37/h10,13,17-24,26,28-35,40-41H,11-12,14-16H2,1-9H3/b13-10+/t17-,18?,19-,20+,21?,22+,23+,24+,26+,28+,29?,30?,31+,32+,33?,34+,35-,37?/m0/s1
• InChIKey: OQBVBRTUEKMEAX-SOYPNDKESA-N
• XLogP: 2.85
• TPSA: 187.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.86
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,6E,8S,10S,16R)-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[[(4R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,13-dione?

The IUPAC name of (2R,6E,8S,10S,16R)-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[[(4R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,13-dione (CID 134828007) is (2R,6E,8S,10S,16R)-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[[(4R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,13-dione.

What is the SMILES notation for (2R,6E,8S,10S,16R)-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[[(4R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,13-dione?

The canonical SMILES for (2R,6E,8S,10S,16R)-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[[(4R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,13-dione is CO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@@H]2C(C)OC(=O)/C=C/[C@H](C)C(O[C@@H]3O[C@H](C)CC4(OC(=O)O[C@@H]4C)C3O)[C@@H](C)CC(C)C(=O)CC[C@H]3OC23)[C@@H]1OC.

What is the InChIKey of (2R,6E,8S,10S,16R)-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[[(4R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,13-dione?

The InChIKey is OQBVBRTUEKMEAX-SOYPNDKESA-N. The full InChI is InChI=1S/C37H58O15/c1-17-10-13-27(39)47-21(5)24(16-45-34-32(44-9)31(43-8)28(40)22(6)48-34)30-26(50-30)12-11-25(38)18(2)14-19(3)29(17)51-35-33(41)37(15-20(4)46-35)23(7)49-36(42)52-37/h10,13,17-24,26,28-35,40-41H,11-12,14-16H2,1-9H3/b13-10+/t17-,18?,19-,20+,21?,22+,23+,24+,26+,28+,29?,30?,31+,32+,33?,34+,35-,37?/m0/s1.

What are the key properties of (2R,6E,8S,10S,16R)-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[[(4R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,13-dione?

(2R,6E,8S,10S,16R)-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[[(4R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,13-dione has a molecular weight of 742.86 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6E,8S,10S,16R)-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[[(4R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,13-dione is sourced from PubChem (CID 134828007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).