[3-[[5-[3-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2-carbonyloxy)-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxy]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propyl] 1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2-carboxylate

C60H92N2O14 — CID 140536692

About [3-[[5-[3-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2-carbonyloxy)-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxy]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propyl] 1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2-carboxylate

[3-[[5-[3-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2-carbonyloxy)-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxy]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propyl] 1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2-carboxylate (PubChem CID 140536692) has the molecular formula C60H92N2O14 and a molecular weight of 1065.40 g/mol. Its IUPAC name is [3-[[5-[3-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2-carbonyloxy)-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxy]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propyl] 1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2-carboxylate.

Molecular Properties

• Compound Name: [3-[[5-[3-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2-carbonyloxy)-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxy]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propyl] 1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2-carboxylate
• PubChem CID: 140536692
• Molecular Formula: C60H92N2O14
• Molecular Weight: 1065.40 g/mol
• Exact Mass: 1064.65
• IUPAC Name: [3-[[5-[3-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2-carbonyloxy)-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxy]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propyl] 1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2-carboxylate
• SMILES: C=C(C)C(=O)OCCNC(=O)OC(COC(=O)C1CCC2CC3CCCCC3CC2C1)COC1CCC2C(CCCC2OCC(COC(=O)C2CCC3CC4CCCCC4CC3C2)OC(=O)NCCOC(=O)C(=C)C)C1
• InChI: InChI=1S/C60H92N2O14/c1-37(2)55(63)69-24-22-61-59(67)75-51(35-73-57(65)46-18-16-43-26-39-10-5-7-12-41(39)28-48(43)30-46)33-71-50-20-21-53-45(32-50)14-9-15-54(53)72-34-52(76-60(68)62-23-25-70-56(64)38(3)4)36-74-58(66)47-19-17-44-27-40-11-6-8-13-42(40)29-49(44)31-47/h39-54H,1,3,5-36H2,2,4H3,(H,61,67)(H,62,68)
• InChIKey: UAAXZLQXWAZNPZ-UHFFFAOYSA-N
• XLogP: 10.14
• TPSA: 200.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.40
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[5-[3-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2-carbonyloxy)-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxy]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propyl] 1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2-carboxylate?

The IUPAC name of [3-[[5-[3-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2-carbonyloxy)-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxy]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propyl] 1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2-carboxylate (CID 140536692) is [3-[[5-[3-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2-carbonyloxy)-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxy]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propyl] 1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2-carboxylate.

What is the SMILES notation for [3-[[5-[3-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2-carbonyloxy)-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxy]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propyl] 1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2-carboxylate?

The canonical SMILES for [3-[[5-[3-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2-carbonyloxy)-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxy]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propyl] 1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2-carboxylate is C=C(C)C(=O)OCCNC(=O)OC(COC(=O)C1CCC2CC3CCCCC3CC2C1)COC1CCC2C(CCCC2OCC(COC(=O)C2CCC3CC4CCCCC4CC3C2)OC(=O)NCCOC(=O)C(=C)C)C1.

What is the InChIKey of [3-[[5-[3-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2-carbonyloxy)-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxy]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propyl] 1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2-carboxylate?

The InChIKey is UAAXZLQXWAZNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H92N2O14/c1-37(2)55(63)69-24-22-61-59(67)75-51(35-73-57(65)46-18-16-43-26-39-10-5-7-12-41(39)28-48(43)30-46)33-71-50-20-21-53-45(32-50)14-9-15-54(53)72-34-52(76-60(68)62-23-25-70-56(64)38(3)4)36-74-58(66)47-19-17-44-27-40-11-6-8-13-42(40)29-49(44)31-47/h39-54H,1,3,5-36H2,2,4H3,(H,61,67)(H,62,68).

What are the key properties of [3-[[5-[3-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2-carbonyloxy)-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxy]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propyl] 1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2-carboxylate?

[3-[[5-[3-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2-carbonyloxy)-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxy]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propyl] 1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2-carboxylate has a molecular weight of 1065.40 g/mol, XLogP of 10.14, 22 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-[3-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2-carbonyloxy)-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxy]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propyl] 1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2-carboxylate is sourced from PubChem (CID 140536692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).