[(1S,6R,7R,10R,11S,12S,14R,16S,18R)-6-[(2R)-2-acetyloxy-5-oxo-2H-furan-4-yl]-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-14-yl] 2-methylbutanoate

C38H50O14 — CID 177413796

About [(1S,6R,7R,10R,11S,12S,14R,16S,18R)-6-[(2R)-2-acetyloxy-5-oxo-2H-furan-4-yl]-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-14-yl] 2-methylbutanoate

[(1S,6R,7R,10R,11S,12S,14R,16S,18R)-6-[(2R)-2-acetyloxy-5-oxo-2H-furan-4-yl]-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-14-yl] 2-methylbutanoate (PubChem CID 177413796) has the molecular formula C38H50O14 and a molecular weight of 730.80 g/mol. Its IUPAC name is [(1S,6R,7R,10R,11S,12S,14R,16S,18R)-6-[(2R)-2-acetyloxy-5-oxo-2H-furan-4-yl]-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-14-yl] 2-methylbutanoate.

Molecular Properties

• Compound Name: [(1S,6R,7R,10R,11S,12S,14R,16S,18R)-6-[(2R)-2-acetyloxy-5-oxo-2H-furan-4-yl]-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-14-yl] 2-methylbutanoate
• PubChem CID: 177413796
• Molecular Formula: C38H50O14
• Molecular Weight: 730.80 g/mol
• Exact Mass: 730.32
• IUPAC Name: [(1S,6R,7R,10R,11S,12S,14R,16S,18R)-6-[(2R)-2-acetyloxy-5-oxo-2H-furan-4-yl]-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-14-yl] 2-methylbutanoate
• SMILES: CCC(C)C(=O)OC1C2[C@@H](OC(=O)C(C)C)C34O[C@]2(O)[C@@](C)([C@@H](CC(=O)OC)C1(C)C)[C@H]3CC[C@]1(C)C4=CC(=O)O[C@H]1C1=C[C@H](OC(C)=O)OC1=O
• InChI: InChI=1S/C38H50O14/c1-11-18(4)32(43)50-29-27-30(51-31(42)17(2)3)37-21(36(9,38(27,45)52-37)22(34(29,6)7)15-24(40)46-10)12-13-35(8)23(37)16-25(41)48-28(35)20-14-26(47-19(5)39)49-33(20)44/h14,16-18,21-22,26-30,45H,11-13,15H2,1-10H3/t18?,21-,22+,26-,27?,28+,29?,30-,35-,36-,37?,38+/m1/s1
• InChIKey: GXWHPLQXEMYSTN-JYDNDZSFSA-N
• XLogP: 3.47
• TPSA: 187.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.80
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,6R,7R,10R,11S,12S,14R,16S,18R)-6-[(2R)-2-acetyloxy-5-oxo-2H-furan-4-yl]-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-14-yl] 2-methylbutanoate?

The IUPAC name of [(1S,6R,7R,10R,11S,12S,14R,16S,18R)-6-[(2R)-2-acetyloxy-5-oxo-2H-furan-4-yl]-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-14-yl] 2-methylbutanoate (CID 177413796) is [(1S,6R,7R,10R,11S,12S,14R,16S,18R)-6-[(2R)-2-acetyloxy-5-oxo-2H-furan-4-yl]-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-14-yl] 2-methylbutanoate.

What is the SMILES notation for [(1S,6R,7R,10R,11S,12S,14R,16S,18R)-6-[(2R)-2-acetyloxy-5-oxo-2H-furan-4-yl]-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-14-yl] 2-methylbutanoate?

The canonical SMILES for [(1S,6R,7R,10R,11S,12S,14R,16S,18R)-6-[(2R)-2-acetyloxy-5-oxo-2H-furan-4-yl]-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-14-yl] 2-methylbutanoate is CCC(C)C(=O)OC1C2[C@@H](OC(=O)C(C)C)C34O[C@]2(O)[C@@](C)([C@@H](CC(=O)OC)C1(C)C)[C@H]3CC[C@]1(C)C4=CC(=O)O[C@H]1C1=C[C@H](OC(C)=O)OC1=O.

What is the InChIKey of [(1S,6R,7R,10R,11S,12S,14R,16S,18R)-6-[(2R)-2-acetyloxy-5-oxo-2H-furan-4-yl]-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-14-yl] 2-methylbutanoate?

The InChIKey is GXWHPLQXEMYSTN-JYDNDZSFSA-N. The full InChI is InChI=1S/C38H50O14/c1-11-18(4)32(43)50-29-27-30(51-31(42)17(2)3)37-21(36(9,38(27,45)52-37)22(34(29,6)7)15-24(40)46-10)12-13-35(8)23(37)16-25(41)48-28(35)20-14-26(47-19(5)39)49-33(20)44/h14,16-18,21-22,26-30,45H,11-13,15H2,1-10H3/t18?,21-,22+,26-,27?,28+,29?,30-,35-,36-,37?,38+/m1/s1.

What are the key properties of [(1S,6R,7R,10R,11S,12S,14R,16S,18R)-6-[(2R)-2-acetyloxy-5-oxo-2H-furan-4-yl]-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-14-yl] 2-methylbutanoate?

[(1S,6R,7R,10R,11S,12S,14R,16S,18R)-6-[(2R)-2-acetyloxy-5-oxo-2H-furan-4-yl]-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-14-yl] 2-methylbutanoate has a molecular weight of 730.80 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,6R,7R,10R,11S,12S,14R,16S,18R)-6-[(2R)-2-acetyloxy-5-oxo-2H-furan-4-yl]-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-14-yl] 2-methylbutanoate is sourced from PubChem (CID 177413796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).