[2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 4-[(dimethylamino)methyl]benzoate

C32H45NO9 — CID 11685944

IUPAC[2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 4-[(dimethylamino)methyl]benzoate
SMILESC=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)COC(=O)c3ccc(CN(C)C)cc3)[C@@]2(C)O1
InChIInChI=1S/C32H45NO9/c1-9-29(4)16-22(35)32(39)30(5)21(34)14-15-28(2,3)25(30)24(37)26(31(32,6)42-29)41-23(36)18-40-27(38)20-12-10-19(11-13-20)17-33(7)8/h9-13,21,24-26,34,37,39H,1,14-18H2,2-8H3/t21-,24-,25-,26-,29-,30-,31+,32-/m0/s1
InChIKeyMEMGJPZTCLJOBD-LYCOBPPHSA-N
MW587.71 g/mol
LogP2.42
Rot. Bonds7

About [2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 4-[(dimethylamino)methyl]benzoate

[2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 4-[(dimethylamino)methyl]benzoate (PubChem CID 11685944) has the molecular formula C32H45NO9 and a molecular weight of 587.71 g/mol. Its IUPAC name is [2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 4-[(dimethylamino)methyl]benzoate.

Molecular Properties

Compound Name[2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 4-[(dimethylamino)methyl]benzoate
PubChem CID11685944
Molecular FormulaC32H45NO9
Molecular Weight587.71 g/mol
Exact Mass587.31
IUPAC Name[2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 4-[(dimethylamino)methyl]benzoate
SMILESC=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)COC(=O)c3ccc(CN(C)C)cc3)[C@@]2(C)O1
InChIInChI=1S/C32H45NO9/c1-9-29(4)16-22(35)32(39)30(5)21(34)14-15-28(2,3)25(30)24(37)26(31(32,6)42-29)41-23(36)18-40-27(38)20-12-10-19(11-13-20)17-33(7)8/h9-13,21,24-26,34,37,39H,1,14-18H2,2-8H3/t21-,24-,25-,26-,29-,30-,31+,32-/m0/s1
InChIKeyMEMGJPZTCLJOBD-LYCOBPPHSA-N
XLogP2.42
TPSA142.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.71
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 4-[(dimethylamino)methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 4-[(dimethylamino)methyl]benzoate?
The IUPAC name of [2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 4-[(dimethylamino)methyl]benzoate (CID 11685944) is [2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 4-[(dimethylamino)methyl]benzoate.
What is the SMILES notation for [2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 4-[(dimethylamino)methyl]benzoate?
The canonical SMILES for [2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 4-[(dimethylamino)methyl]benzoate is C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)COC(=O)c3ccc(CN(C)C)cc3)[C@@]2(C)O1.
What is the InChIKey of [2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 4-[(dimethylamino)methyl]benzoate?
The InChIKey is MEMGJPZTCLJOBD-LYCOBPPHSA-N. The full InChI is InChI=1S/C32H45NO9/c1-9-29(4)16-22(35)32(39)30(5)21(34)14-15-28(2,3)25(30)24(37)26(31(32,6)42-29)41-23(36)18-40-27(38)20-12-10-19(11-13-20)17-33(7)8/h9-13,21,24-26,34,37,39H,1,14-18H2,2-8H3/t21-,24-,25-,26-,29-,30-,31+,32-/m0/s1.
What are the key properties of [2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 4-[(dimethylamino)methyl]benzoate?
[2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 4-[(dimethylamino)methyl]benzoate has a molecular weight of 587.71 g/mol, XLogP of 2.42, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 4-[(dimethylamino)methyl]benzoate is sourced from PubChem (CID 11685944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).