[1,4-dihydroxy-3-[3-(11-hydroxy-4-methyl-9-propan-2-yl-2-tricyclo[8.2.2.01,6]tetradecanyl)propanoyloxy]-6-(2-hydroxypropylamino)-9-oxabicyclo[3.3.1]non-7-en-2-yl] 2-[[7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C56H79NO13 — CID 162829578

About [1,4-dihydroxy-3-[3-(11-hydroxy-4-methyl-9-propan-2-yl-2-tricyclo[8.2.2.01,6]tetradecanyl)propanoyloxy]-6-(2-hydroxypropylamino)-9-oxabicyclo[3.3.1]non-7-en-2-yl] 2-[[7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[1,4-dihydroxy-3-[3-(11-hydroxy-4-methyl-9-propan-2-yl-2-tricyclo[8.2.2.01,6]tetradecanyl)propanoyloxy]-6-(2-hydroxypropylamino)-9-oxabicyclo[3.3.1]non-7-en-2-yl] 2-[[7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 162829578) has the molecular formula C56H79NO13 and a molecular weight of 974.24 g/mol. Its IUPAC name is [1,4-dihydroxy-3-[3-(11-hydroxy-4-methyl-9-propan-2-yl-2-tricyclo[8.2.2.01,6]tetradecanyl)propanoyloxy]-6-(2-hydroxypropylamino)-9-oxabicyclo[3.3.1]non-7-en-2-yl] 2-[[7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [1,4-dihydroxy-3-[3-(11-hydroxy-4-methyl-9-propan-2-yl-2-tricyclo[8.2.2.01,6]tetradecanyl)propanoyloxy]-6-(2-hydroxypropylamino)-9-oxabicyclo[3.3.1]non-7-en-2-yl] 2-[[7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• PubChem CID: 162829578
• Molecular Formula: C56H79NO13
• Molecular Weight: 974.24 g/mol
• Exact Mass: 973.56
• IUPAC Name: [1,4-dihydroxy-3-[3-(11-hydroxy-4-methyl-9-propan-2-yl-2-tricyclo[8.2.2.01,6]tetradecanyl)propanoyloxy]-6-(2-hydroxypropylamino)-9-oxabicyclo[3.3.1]non-7-en-2-yl] 2-[[7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES: COc1cc(C=C(CC2c3cc(CCO)ccc3CCC2CO)C(=O)OC2C(OC(=O)CCC3CC(C)CC4CCC(C(C)C)C5CCC34CC5O)C(O)C3OC2(O)C=CC3NCC(C)O)ccc1O
• InChI: InChI=1S/C56H79NO13/c1-31(2)41-13-11-39-22-32(3)23-40(55(39)19-16-42(41)47(62)28-55)12-15-49(63)68-52-50(64)51-45(57-29-33(4)60)17-20-56(66,70-51)53(52)69-54(65)38(24-35-7-14-46(61)48(26-35)67-5)27-44-37(30-59)10-9-36-8-6-34(18-21-58)25-43(36)44/h6-8,14,17,20,24-26,31-33,37,39-42,44-45,47,50-53,57-62,64,66H,9-13,15-16,18-19,21-23,27-30H2,1-5H3
• InChIKey: WCKDKERILPZKLW-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 224.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	974.24
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1,4-dihydroxy-3-[3-(11-hydroxy-4-methyl-9-propan-2-yl-2-tricyclo[8.2.2.01,6]tetradecanyl)propanoyloxy]-6-(2-hydroxypropylamino)-9-oxabicyclo[3.3.1]non-7-en-2-yl] 2-[[7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The IUPAC name of [1,4-dihydroxy-3-[3-(11-hydroxy-4-methyl-9-propan-2-yl-2-tricyclo[8.2.2.01,6]tetradecanyl)propanoyloxy]-6-(2-hydroxypropylamino)-9-oxabicyclo[3.3.1]non-7-en-2-yl] 2-[[7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 162829578) is [1,4-dihydroxy-3-[3-(11-hydroxy-4-methyl-9-propan-2-yl-2-tricyclo[8.2.2.01,6]tetradecanyl)propanoyloxy]-6-(2-hydroxypropylamino)-9-oxabicyclo[3.3.1]non-7-en-2-yl] 2-[[7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [1,4-dihydroxy-3-[3-(11-hydroxy-4-methyl-9-propan-2-yl-2-tricyclo[8.2.2.01,6]tetradecanyl)propanoyloxy]-6-(2-hydroxypropylamino)-9-oxabicyclo[3.3.1]non-7-en-2-yl] 2-[[7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [1,4-dihydroxy-3-[3-(11-hydroxy-4-methyl-9-propan-2-yl-2-tricyclo[8.2.2.01,6]tetradecanyl)propanoyloxy]-6-(2-hydroxypropylamino)-9-oxabicyclo[3.3.1]non-7-en-2-yl] 2-[[7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(C=C(CC2c3cc(CCO)ccc3CCC2CO)C(=O)OC2C(OC(=O)CCC3CC(C)CC4CCC(C(C)C)C5CCC34CC5O)C(O)C3OC2(O)C=CC3NCC(C)O)ccc1O.

What is the InChIKey of [1,4-dihydroxy-3-[3-(11-hydroxy-4-methyl-9-propan-2-yl-2-tricyclo[8.2.2.01,6]tetradecanyl)propanoyloxy]-6-(2-hydroxypropylamino)-9-oxabicyclo[3.3.1]non-7-en-2-yl] 2-[[7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The InChIKey is WCKDKERILPZKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H79NO13/c1-31(2)41-13-11-39-22-32(3)23-40(55(39)19-16-42(41)47(62)28-55)12-15-49(63)68-52-50(64)51-45(57-29-33(4)60)17-20-56(66,70-51)53(52)69-54(65)38(24-35-7-14-46(61)48(26-35)67-5)27-44-37(30-59)10-9-36-8-6-34(18-21-58)25-43(36)44/h6-8,14,17,20,24-26,31-33,37,39-42,44-45,47,50-53,57-62,64,66H,9-13,15-16,18-19,21-23,27-30H2,1-5H3.

What are the key properties of [1,4-dihydroxy-3-[3-(11-hydroxy-4-methyl-9-propan-2-yl-2-tricyclo[8.2.2.01,6]tetradecanyl)propanoyloxy]-6-(2-hydroxypropylamino)-9-oxabicyclo[3.3.1]non-7-en-2-yl] 2-[[7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

[1,4-dihydroxy-3-[3-(11-hydroxy-4-methyl-9-propan-2-yl-2-tricyclo[8.2.2.01,6]tetradecanyl)propanoyloxy]-6-(2-hydroxypropylamino)-9-oxabicyclo[3.3.1]non-7-en-2-yl] 2-[[7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 974.24 g/mol, XLogP of 5.88, 17 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [1,4-dihydroxy-3-[3-(11-hydroxy-4-methyl-9-propan-2-yl-2-tricyclo[8.2.2.01,6]tetradecanyl)propanoyloxy]-6-(2-hydroxypropylamino)-9-oxabicyclo[3.3.1]non-7-en-2-yl] 2-[[7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162829578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).