4-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] 1-O-(2-methylpropyl) (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxybutanedioate

C33H40O12 — CID 129211024

About 4-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] 1-O-(2-methylpropyl) (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxybutanedioate

4-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] 1-O-(2-methylpropyl) (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxybutanedioate (PubChem CID 129211024) has the molecular formula C33H40O12 and a molecular weight of 628.67 g/mol. Its IUPAC name is 4-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] 1-O-(2-methylpropyl) (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxybutanedioate.

Molecular Properties

• Compound Name: 4-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] 1-O-(2-methylpropyl) (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxybutanedioate
• PubChem CID: 129211024
• Molecular Formula: C33H40O12
• Molecular Weight: 628.67 g/mol
• Exact Mass: 628.25
• IUPAC Name: 4-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] 1-O-(2-methylpropyl) (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxybutanedioate
• SMILES: COc1ccc2c3c1O[C@H]1C(OC(=O)C[C@H](OC(=O)C[C@@H]4OC(C)(C)OC4=O)C(=O)OCC(C)C)=CC[C@@]4(O)[C@H](CCC[C@]314)C2
• InChI: InChI=1S/C33H40O12/c1-17(2)16-40-29(36)22(42-25(35)15-23-30(37)45-31(3,4)44-23)14-24(34)41-21-10-12-33(38)19-7-6-11-32(33)26-18(13-19)8-9-20(39-5)27(26)43-28(21)32/h8-10,17,19,22-23,28,38H,6-7,11-16H2,1-5H3/t19-,22+,23+,28+,32+,33-/m1/s1
• InChIKey: LUKWJACNXYNJFZ-ZKKHQESRSA-N
• XLogP: 3.18
• TPSA: 153.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.67
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-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] 1-O-(2-methylpropyl) (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxybutanedioate?

The IUPAC name of 4-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] 1-O-(2-methylpropyl) (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxybutanedioate (CID 129211024) is 4-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] 1-O-(2-methylpropyl) (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxybutanedioate.

What is the SMILES notation for 4-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] 1-O-(2-methylpropyl) (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxybutanedioate?

The canonical SMILES for 4-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] 1-O-(2-methylpropyl) (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxybutanedioate is COc1ccc2c3c1O[C@H]1C(OC(=O)C[C@H](OC(=O)C[C@@H]4OC(C)(C)OC4=O)C(=O)OCC(C)C)=CC[C@@]4(O)[C@H](CCC[C@]314)C2.

What is the InChIKey of 4-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] 1-O-(2-methylpropyl) (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxybutanedioate?

The InChIKey is LUKWJACNXYNJFZ-ZKKHQESRSA-N. The full InChI is InChI=1S/C33H40O12/c1-17(2)16-40-29(36)22(42-25(35)15-23-30(37)45-31(3,4)44-23)14-24(34)41-21-10-12-33(38)19-7-6-11-32(33)26-18(13-19)8-9-20(39-5)27(26)43-28(21)32/h8-10,17,19,22-23,28,38H,6-7,11-16H2,1-5H3/t19-,22+,23+,28+,32+,33-/m1/s1.

What are the key properties of 4-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] 1-O-(2-methylpropyl) (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxybutanedioate?

4-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] 1-O-(2-methylpropyl) (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxybutanedioate has a molecular weight of 628.67 g/mol, XLogP of 3.18, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-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] 1-O-(2-methylpropyl) (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxybutanedioate is sourced from PubChem (CID 129211024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).