1-O-[(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 4-O-[(2S)-1-(2-methylpropoxy)-1-oxopropan-2-yl] (2S)-2-acetyloxybutanedioate

C31H38O11 — CID 129184093

About 1-O-[(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 4-O-[(2S)-1-(2-methylpropoxy)-1-oxopropan-2-yl] (2S)-2-acetyloxybutanedioate

1-O-[(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 4-O-[(2S)-1-(2-methylpropoxy)-1-oxopropan-2-yl] (2S)-2-acetyloxybutanedioate (PubChem CID 129184093) has the molecular formula C31H38O11 and a molecular weight of 586.63 g/mol. Its IUPAC name is 1-O-[(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 4-O-[(2S)-1-(2-methylpropoxy)-1-oxopropan-2-yl] (2S)-2-acetyloxybutanedioate.

Molecular Properties

• Compound Name: 1-O-[(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 4-O-[(2S)-1-(2-methylpropoxy)-1-oxopropan-2-yl] (2S)-2-acetyloxybutanedioate
• PubChem CID: 129184093
• Molecular Formula: C31H38O11
• Molecular Weight: 586.63 g/mol
• Exact Mass: 586.24
• IUPAC Name: 1-O-[(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 4-O-[(2S)-1-(2-methylpropoxy)-1-oxopropan-2-yl] (2S)-2-acetyloxybutanedioate
• SMILES: COc1ccc2c3c1O[C@H]1C(OC(=O)[C@H](CC(=O)O[C@@H](C)C(=O)OCC(C)C)OC(C)=O)=CC[C@@]4(O)[C@H](CCC[C@]314)C2
• InChI: InChI=1S/C31H38O11/c1-16(2)15-38-28(34)17(3)39-24(33)14-23(40-18(4)32)29(35)41-22-10-12-31(36)20-7-6-11-30(31)25-19(13-20)8-9-21(37-5)26(25)42-27(22)30/h8-10,16-17,20,23,27,36H,6-7,11-15H2,1-5H3/t17-,20+,23-,27-,30-,31+/m0/s1
• InChIKey: DZZCJFBJSLOLML-ONENHGIBSA-N
• XLogP: 3.06
• TPSA: 143.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.63
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 4-O-[(2S)-1-(2-methylpropoxy)-1-oxopropan-2-yl] (2S)-2-acetyloxybutanedioate?

The IUPAC name of 1-O-[(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 4-O-[(2S)-1-(2-methylpropoxy)-1-oxopropan-2-yl] (2S)-2-acetyloxybutanedioate (CID 129184093) is 1-O-[(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 4-O-[(2S)-1-(2-methylpropoxy)-1-oxopropan-2-yl] (2S)-2-acetyloxybutanedioate.

What is the SMILES notation for 1-O-[(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 4-O-[(2S)-1-(2-methylpropoxy)-1-oxopropan-2-yl] (2S)-2-acetyloxybutanedioate?

The canonical SMILES for 1-O-[(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 4-O-[(2S)-1-(2-methylpropoxy)-1-oxopropan-2-yl] (2S)-2-acetyloxybutanedioate is COc1ccc2c3c1O[C@H]1C(OC(=O)[C@H](CC(=O)O[C@@H](C)C(=O)OCC(C)C)OC(C)=O)=CC[C@@]4(O)[C@H](CCC[C@]314)C2.

What is the InChIKey of 1-O-[(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 4-O-[(2S)-1-(2-methylpropoxy)-1-oxopropan-2-yl] (2S)-2-acetyloxybutanedioate?

The InChIKey is DZZCJFBJSLOLML-ONENHGIBSA-N. The full InChI is InChI=1S/C31H38O11/c1-16(2)15-38-28(34)17(3)39-24(33)14-23(40-18(4)32)29(35)41-22-10-12-31(36)20-7-6-11-30(31)25-19(13-20)8-9-21(37-5)26(25)42-27(22)30/h8-10,16-17,20,23,27,36H,6-7,11-15H2,1-5H3/t17-,20+,23-,27-,30-,31+/m0/s1.

What are the key properties of 1-O-[(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 4-O-[(2S)-1-(2-methylpropoxy)-1-oxopropan-2-yl] (2S)-2-acetyloxybutanedioate?

1-O-[(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 4-O-[(2S)-1-(2-methylpropoxy)-1-oxopropan-2-yl] (2S)-2-acetyloxybutanedioate has a molecular weight of 586.63 g/mol, XLogP of 3.06, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 4-O-[(2S)-1-(2-methylpropoxy)-1-oxopropan-2-yl] (2S)-2-acetyloxybutanedioate is sourced from PubChem (CID 129184093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).