[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-(methylamino)acetate

C27H41NO10 — CID 11527098

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-(methylamino)acetate

[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-(methylamino)acetate (PubChem CID 11527098) has the molecular formula C27H41NO10 and a molecular weight of 539.62 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-(methylamino)acetate.

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-(methylamino)acetate
• PubChem CID: 11527098
• Molecular Formula: C27H41NO10
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.27
• 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-(methylamino)acetate
• SMILES: 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)CNC)[C@H](OC(C)=O)[C@@]2(C)O1
• InChI: InChI=1S/C27H41NO10/c1-9-24(5)12-17(31)27(34)25(6)16(30)10-11-23(3,4)21(25)20(22(36-15(2)29)26(27,7)38-24)37-19(33)14-35-18(32)13-28-8/h9,16,20-22,28,30,34H,1,10-14H2,2-8H3/t16-,20-,21-,22-,24-,25-,26+,27-/m0/s1
• InChIKey: IVVWVXCNZJUDFZ-NYTYYEJJSA-N
• XLogP: 0.83
• TPSA: 157.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

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-(methylamino)acetate?

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-(methylamino)acetate (CID 11527098) 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-(methylamino)acetate.

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-(methylamino)acetate?

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-(methylamino)acetate 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)CNC)[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-(methylamino)acetate?

The InChIKey is IVVWVXCNZJUDFZ-NYTYYEJJSA-N. The full InChI is InChI=1S/C27H41NO10/c1-9-24(5)12-17(31)27(34)25(6)16(30)10-11-23(3,4)21(25)20(22(36-15(2)29)26(27,7)38-24)37-19(33)14-35-18(32)13-28-8/h9,16,20-22,28,30,34H,1,10-14H2,2-8H3/t16-,20-,21-,22-,24-,25-,26+,27-/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-(methylamino)acetate?

[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-(methylamino)acetate has a molecular weight of 539.62 g/mol, XLogP of 0.83, 7 rotatable bonds, 3 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-(methylamino)acetate is sourced from PubChem (CID 11527098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).