[(1S,2S,6R,10S,11R,13S,14R,15R)-14-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] nonanoate

C39H50O10 — CID 172877235

About [(1S,2S,6R,10S,11R,13S,14R,15R)-14-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] nonanoate

[(1S,2S,6R,10S,11R,13S,14R,15R)-14-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] nonanoate (PubChem CID 172877235) has the molecular formula C39H50O10 and a molecular weight of 678.82 g/mol. Its IUPAC name is [(1S,2S,6R,10S,11R,13S,14R,15R)-14-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] nonanoate.

Molecular Properties

• Compound Name: [(1S,2S,6R,10S,11R,13S,14R,15R)-14-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] nonanoate
• PubChem CID: 172877235
• Molecular Formula: C39H50O10
• Molecular Weight: 678.82 g/mol
• Exact Mass: 678.34
• IUPAC Name: [(1S,2S,6R,10S,11R,13S,14R,15R)-14-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] nonanoate
• SMILES: CCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)/C=C/c3ccc4c(c3)OCO4)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
• InChI: InChI=1S/C39H50O10/c1-6-7-8-9-10-11-12-32(42)49-39-33(36(39,4)5)27-18-26(21-40)20-37(44)30(17-23(2)34(37)43)38(27,45)24(3)35(39)48-31(41)16-14-25-13-15-28-29(19-25)47-22-46-28/h13-19,24,27,30,33,35,40,44-45H,6-12,20-22H2,1-5H3/b16-14+/t24-,27+,30-,33-,35-,37-,38-,39-/m1/s1
• InChIKey: AAFXPQYXXWRSHC-FSWJJXHUSA-N
• XLogP: 5.22
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.82
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,10S,11R,13S,14R,15R)-14-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] nonanoate?

The IUPAC name of [(1S,2S,6R,10S,11R,13S,14R,15R)-14-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] nonanoate (CID 172877235) is [(1S,2S,6R,10S,11R,13S,14R,15R)-14-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] nonanoate.

What is the SMILES notation for [(1S,2S,6R,10S,11R,13S,14R,15R)-14-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] nonanoate?

The canonical SMILES for [(1S,2S,6R,10S,11R,13S,14R,15R)-14-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] nonanoate is CCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)/C=C/c3ccc4c(c3)OCO4)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C.

What is the InChIKey of [(1S,2S,6R,10S,11R,13S,14R,15R)-14-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] nonanoate?

The InChIKey is AAFXPQYXXWRSHC-FSWJJXHUSA-N. The full InChI is InChI=1S/C39H50O10/c1-6-7-8-9-10-11-12-32(42)49-39-33(36(39,4)5)27-18-26(21-40)20-37(44)30(17-23(2)34(37)43)38(27,45)24(3)35(39)48-31(41)16-14-25-13-15-28-29(19-25)47-22-46-28/h13-19,24,27,30,33,35,40,44-45H,6-12,20-22H2,1-5H3/b16-14+/t24-,27+,30-,33-,35-,37-,38-,39-/m1/s1.

What are the key properties of [(1S,2S,6R,10S,11R,13S,14R,15R)-14-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] nonanoate?

[(1S,2S,6R,10S,11R,13S,14R,15R)-14-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] nonanoate has a molecular weight of 678.82 g/mol, XLogP of 5.22, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,6R,10S,11R,13S,14R,15R)-14-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] nonanoate is sourced from PubChem (CID 172877235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).