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

C31H47NO10 — CID 11650296

IUPAC[2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate
SMILESC=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)COC(=O)CN3CCCCC3)[C@H](OC(C)=O)[C@@]2(C)O1
InChIInChI=1S/C31H47NO10/c1-8-28(5)16-21(35)31(38)29(6)20(34)12-13-27(3,4)25(29)24(26(40-19(2)33)30(31,7)42-28)41-23(37)18-39-22(36)17-32-14-10-9-11-15-32/h8,20,24-26,34,38H,1,9-18H2,2-7H3/t20-,24-,25-,26-,28-,29-,30+,31-/m0/s1
InChIKeyJTTHKXBALOJZIX-GCVVAIIUSA-N
MW593.71 g/mol
LogP2.10
Rot. Bonds7

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

[2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate (PubChem CID 11650296) has the molecular formula C31H47NO10 and a molecular weight of 593.71 g/mol. Its IUPAC name is [2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate.

Molecular Properties

Compound Name[2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate
PubChem CID11650296
Molecular FormulaC31H47NO10
Molecular Weight593.71 g/mol
Exact Mass593.32
IUPAC Name[2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate
SMILESC=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)COC(=O)CN3CCCCC3)[C@H](OC(C)=O)[C@@]2(C)O1
InChIInChI=1S/C31H47NO10/c1-8-28(5)16-21(35)31(38)29(6)20(34)12-13-27(3,4)25(29)24(26(40-19(2)33)30(31,7)42-28)41-23(37)18-39-22(36)17-32-14-10-9-11-15-32/h8,20,24-26,34,38H,1,9-18H2,2-7H3/t20-,24-,25-,26-,28-,29-,30+,31-/m0/s1
InChIKeyJTTHKXBALOJZIX-GCVVAIIUSA-N
XLogP2.10
TPSA148.90 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.71
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate?
The IUPAC name of [2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate (CID 11650296) is [2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate.
What is the SMILES notation for [2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate?
The canonical SMILES for [2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate 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](OC(=O)COC(=O)CN3CCCCC3)[C@H](OC(C)=O)[C@@]2(C)O1.
What is the InChIKey of [2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate?
The InChIKey is JTTHKXBALOJZIX-GCVVAIIUSA-N. The full InChI is InChI=1S/C31H47NO10/c1-8-28(5)16-21(35)31(38)29(6)20(34)12-13-27(3,4)25(29)24(26(40-19(2)33)30(31,7)42-28)41-23(37)18-39-22(36)17-32-14-10-9-11-15-32/h8,20,24-26,34,38H,1,9-18H2,2-7H3/t20-,24-,25-,26-,28-,29-,30+,31-/m0/s1.
What are the key properties of [2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate?
[2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate has a molecular weight of 593.71 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate is sourced from PubChem (CID 11650296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).