(2R,3S,4R,5R,7R,10R,11S,12S,13R)-2-ethyl-3,4,9,9,10-pentahydroxy-12-[(6-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)methyl]-3,5,7,11,13-pentamethyl-14-methylidene-oxacyclotetradecan-6-one

C29H50O10 — CID 89366713

About (2R,3S,4R,5R,7R,10R,11S,12S,13R)-2-ethyl-3,4,9,9,10-pentahydroxy-12-[(6-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)methyl]-3,5,7,11,13-pentamethyl-14-methylidene-oxacyclotetradecan-6-one

(2R,3S,4R,5R,7R,10R,11S,12S,13R)-2-ethyl-3,4,9,9,10-pentahydroxy-12-[(6-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)methyl]-3,5,7,11,13-pentamethyl-14-methylidene-oxacyclotetradecan-6-one (PubChem CID 89366713) has the molecular formula C29H50O10 and a molecular weight of 558.71 g/mol. Its IUPAC name is (2R,3S,4R,5R,7R,10R,11S,12S,13R)-2-ethyl-3,4,9,9,10-pentahydroxy-12-[(6-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)methyl]-3,5,7,11,13-pentamethyl-14-methylidene-oxacyclotetradecan-6-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,7R,10R,11S,12S,13R)-2-ethyl-3,4,9,9,10-pentahydroxy-12-[(6-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)methyl]-3,5,7,11,13-pentamethyl-14-methylidene-oxacyclotetradecan-6-one
• PubChem CID: 89366713
• Molecular Formula: C29H50O10
• Molecular Weight: 558.71 g/mol
• Exact Mass: 558.34
• IUPAC Name: (2R,3S,4R,5R,7R,10R,11S,12S,13R)-2-ethyl-3,4,9,9,10-pentahydroxy-12-[(6-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)methyl]-3,5,7,11,13-pentamethyl-14-methylidene-oxacyclotetradecan-6-one
• SMILES: C=C1O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)CC(O)(O)[C@H](O)[C@@H](C)[C@H](CC2CC3(OC)OC3C(C)O2)[C@H]1C
• InChI: InChI=1S/C29H50O10/c1-10-22-27(8,33)24(31)17(5)23(30)14(2)12-28(34,35)25(32)16(4)21(15(3)18(6)38-22)11-20-13-29(36-9)26(39-29)19(7)37-20/h14-17,19-22,24-26,31-35H,6,10-13H2,1-5,7-9H3/t14-,15+,16+,17+,19?,20?,21-,22-,24-,25-,26?,27-,29?/m1/s1
• InChIKey: XZGSERAYGDIBIP-ZUQXHLHFSA-N
• XLogP: 1.89
• TPSA: 158.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.71
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,7R,10R,11S,12S,13R)-2-ethyl-3,4,9,9,10-pentahydroxy-12-[(6-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)methyl]-3,5,7,11,13-pentamethyl-14-methylidene-oxacyclotetradecan-6-one?

The IUPAC name of (2R,3S,4R,5R,7R,10R,11S,12S,13R)-2-ethyl-3,4,9,9,10-pentahydroxy-12-[(6-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)methyl]-3,5,7,11,13-pentamethyl-14-methylidene-oxacyclotetradecan-6-one (CID 89366713) is (2R,3S,4R,5R,7R,10R,11S,12S,13R)-2-ethyl-3,4,9,9,10-pentahydroxy-12-[(6-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)methyl]-3,5,7,11,13-pentamethyl-14-methylidene-oxacyclotetradecan-6-one.

What is the SMILES notation for (2R,3S,4R,5R,7R,10R,11S,12S,13R)-2-ethyl-3,4,9,9,10-pentahydroxy-12-[(6-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)methyl]-3,5,7,11,13-pentamethyl-14-methylidene-oxacyclotetradecan-6-one?

The canonical SMILES for (2R,3S,4R,5R,7R,10R,11S,12S,13R)-2-ethyl-3,4,9,9,10-pentahydroxy-12-[(6-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)methyl]-3,5,7,11,13-pentamethyl-14-methylidene-oxacyclotetradecan-6-one is C=C1O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)CC(O)(O)[C@H](O)[C@@H](C)[C@H](CC2CC3(OC)OC3C(C)O2)[C@H]1C.

What is the InChIKey of (2R,3S,4R,5R,7R,10R,11S,12S,13R)-2-ethyl-3,4,9,9,10-pentahydroxy-12-[(6-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)methyl]-3,5,7,11,13-pentamethyl-14-methylidene-oxacyclotetradecan-6-one?

The InChIKey is XZGSERAYGDIBIP-ZUQXHLHFSA-N. The full InChI is InChI=1S/C29H50O10/c1-10-22-27(8,33)24(31)17(5)23(30)14(2)12-28(34,35)25(32)16(4)21(15(3)18(6)38-22)11-20-13-29(36-9)26(39-29)19(7)37-20/h14-17,19-22,24-26,31-35H,6,10-13H2,1-5,7-9H3/t14-,15+,16+,17+,19?,20?,21-,22-,24-,25-,26?,27-,29?/m1/s1.

What are the key properties of (2R,3S,4R,5R,7R,10R,11S,12S,13R)-2-ethyl-3,4,9,9,10-pentahydroxy-12-[(6-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)methyl]-3,5,7,11,13-pentamethyl-14-methylidene-oxacyclotetradecan-6-one?

(2R,3S,4R,5R,7R,10R,11S,12S,13R)-2-ethyl-3,4,9,9,10-pentahydroxy-12-[(6-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)methyl]-3,5,7,11,13-pentamethyl-14-methylidene-oxacyclotetradecan-6-one has a molecular weight of 558.71 g/mol, XLogP of 1.89, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,7R,10R,11S,12S,13R)-2-ethyl-3,4,9,9,10-pentahydroxy-12-[(6-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)methyl]-3,5,7,11,13-pentamethyl-14-methylidene-oxacyclotetradecan-6-one is sourced from PubChem (CID 89366713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).