[(4S,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-phenylbutanoate

C31H42O9 — CID 161152748

About [(4S,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-phenylbutanoate

[(4S,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-phenylbutanoate (PubChem CID 161152748) has the molecular formula C31H42O9 and a molecular weight of 558.67 g/mol. Its IUPAC name is [(4S,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-phenylbutanoate.

Molecular Properties

• Compound Name: [(4S,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-phenylbutanoate
• PubChem CID: 161152748
• Molecular Formula: C31H42O9
• Molecular Weight: 558.67 g/mol
• Exact Mass: 558.28
• IUPAC Name: [(4S,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-phenylbutanoate
• SMILES: CC1=C2C(O)C(=O)[C@]3(C)C(O)CC4OC[C@@]4(O)C3C(C)C(O)(CC1OC(=O)C(O)[C@@H](C)c1ccccc1)C2(C)C
• InChI: InChI=1S/C31H42O9/c1-15(18-10-8-7-9-11-18)23(33)27(36)40-19-13-31(38)17(3)25-29(6,20(32)12-21-30(25,37)14-39-21)26(35)24(34)22(16(19)2)28(31,4)5/h7-11,15,17,19-21,23-25,32-34,37-38H,12-14H2,1-6H3/t15-,17?,19?,20?,21?,23?,24?,25?,29+,30-,31?/m0/s1
• InChIKey: UIKYNJKJLREQJX-VECQJQKUSA-N
• XLogP: 1.64
• TPSA: 153.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.67
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-phenylbutanoate?

The IUPAC name of [(4S,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-phenylbutanoate (CID 161152748) is [(4S,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-phenylbutanoate.

What is the SMILES notation for [(4S,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-phenylbutanoate?

The canonical SMILES for [(4S,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-phenylbutanoate is CC1=C2C(O)C(=O)[C@]3(C)C(O)CC4OC[C@@]4(O)C3C(C)C(O)(CC1OC(=O)C(O)[C@@H](C)c1ccccc1)C2(C)C.

What is the InChIKey of [(4S,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-phenylbutanoate?

The InChIKey is UIKYNJKJLREQJX-VECQJQKUSA-N. The full InChI is InChI=1S/C31H42O9/c1-15(18-10-8-7-9-11-18)23(33)27(36)40-19-13-31(38)17(3)25-29(6,20(32)12-21-30(25,37)14-39-21)26(35)24(34)22(16(19)2)28(31,4)5/h7-11,15,17,19-21,23-25,32-34,37-38H,12-14H2,1-6H3/t15-,17?,19?,20?,21?,23?,24?,25?,29+,30-,31?/m0/s1.

What are the key properties of [(4S,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-phenylbutanoate?

[(4S,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-phenylbutanoate has a molecular weight of 558.67 g/mol, XLogP of 1.64, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-phenylbutanoate is sourced from PubChem (CID 161152748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).