[1,4-dihydroxy-3-[3-(23-hydroxy-6,17-dimethyl-22-heptacyclo[14.5.1.14,21.18,11.01,13.05,11.013,18]tetracosa-2,9,14,19-tetraenyl)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

C64H79NO13 — CID 163038452

About [1,4-dihydroxy-3-[3-(23-hydroxy-6,17-dimethyl-22-heptacyclo[14.5.1.14,21.18,11.01,13.05,11.013,18]tetracosa-2,9,14,19-tetraenyl)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-(23-hydroxy-6,17-dimethyl-22-heptacyclo[14.5.1.14,21.18,11.01,13.05,11.013,18]tetracosa-2,9,14,19-tetraenyl)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 163038452) has the molecular formula C64H79NO13 and a molecular weight of 1070.33 g/mol. Its IUPAC name is [1,4-dihydroxy-3-[3-(23-hydroxy-6,17-dimethyl-22-heptacyclo[14.5.1.14,21.18,11.01,13.05,11.013,18]tetracosa-2,9,14,19-tetraenyl)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-(23-hydroxy-6,17-dimethyl-22-heptacyclo[14.5.1.14,21.18,11.01,13.05,11.013,18]tetracosa-2,9,14,19-tetraenyl)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: 163038452
• Molecular Formula: C64H79NO13
• Molecular Weight: 1070.33 g/mol
• Exact Mass: 1069.56
• IUPAC Name: [1,4-dihydroxy-3-[3-(23-hydroxy-6,17-dimethyl-22-heptacyclo[14.5.1.14,21.18,11.01,13.05,11.013,18]tetracosa-2,9,14,19-tetraenyl)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)CCC3C4C=CC56CC78C=CC(CC(C)C7C7C=CC35C(C=CC6C4C)C7O)C8)C(O)C3OC2(O)C=CC3NCC(C)O)ccc1O
• InChI: InChI=1S/C64H79NO13/c1-34-25-39-15-20-61(30-39)33-62-21-16-43-36(3)47(62)10-11-49-55(71)44(54(34)61)17-22-63(49,62)48(43)12-14-53(70)76-58-56(72)57-50(65-31-35(2)68)18-23-64(74,78-57)59(58)77-60(73)42(26-38-6-13-51(69)52(28-38)75-4)29-46-41(32-67)9-8-40-7-5-37(19-24-66)27-45(40)46/h5-7,10-11,13,15-18,20-23,26-28,34-36,39,41,43-44,46-50,54-59,65-69,71-72,74H,8-9,12,14,19,24-25,29-33H2,1-4H3
• InChIKey: ZJYGBYDLOKLAFK-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 224.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1070.33
LogP ≤ 5	6.40
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-(23-hydroxy-6,17-dimethyl-22-heptacyclo[14.5.1.14,21.18,11.01,13.05,11.013,18]tetracosa-2,9,14,19-tetraenyl)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-(23-hydroxy-6,17-dimethyl-22-heptacyclo[14.5.1.14,21.18,11.01,13.05,11.013,18]tetracosa-2,9,14,19-tetraenyl)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 163038452) is [1,4-dihydroxy-3-[3-(23-hydroxy-6,17-dimethyl-22-heptacyclo[14.5.1.14,21.18,11.01,13.05,11.013,18]tetracosa-2,9,14,19-tetraenyl)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-(23-hydroxy-6,17-dimethyl-22-heptacyclo[14.5.1.14,21.18,11.01,13.05,11.013,18]tetracosa-2,9,14,19-tetraenyl)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-(23-hydroxy-6,17-dimethyl-22-heptacyclo[14.5.1.14,21.18,11.01,13.05,11.013,18]tetracosa-2,9,14,19-tetraenyl)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)CCC3C4C=CC56CC78C=CC(CC(C)C7C7C=CC35C(C=CC6C4C)C7O)C8)C(O)C3OC2(O)C=CC3NCC(C)O)ccc1O.

What is the InChIKey of [1,4-dihydroxy-3-[3-(23-hydroxy-6,17-dimethyl-22-heptacyclo[14.5.1.14,21.18,11.01,13.05,11.013,18]tetracosa-2,9,14,19-tetraenyl)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 ZJYGBYDLOKLAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H79NO13/c1-34-25-39-15-20-61(30-39)33-62-21-16-43-36(3)47(62)10-11-49-55(71)44(54(34)61)17-22-63(49,62)48(43)12-14-53(70)76-58-56(72)57-50(65-31-35(2)68)18-23-64(74,78-57)59(58)77-60(73)42(26-38-6-13-51(69)52(28-38)75-4)29-46-41(32-67)9-8-40-7-5-37(19-24-66)27-45(40)46/h5-7,10-11,13,15-18,20-23,26-28,34-36,39,41,43-44,46-50,54-59,65-69,71-72,74H,8-9,12,14,19,24-25,29-33H2,1-4H3.

What are the key properties of [1,4-dihydroxy-3-[3-(23-hydroxy-6,17-dimethyl-22-heptacyclo[14.5.1.14,21.18,11.01,13.05,11.013,18]tetracosa-2,9,14,19-tetraenyl)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-(23-hydroxy-6,17-dimethyl-22-heptacyclo[14.5.1.14,21.18,11.01,13.05,11.013,18]tetracosa-2,9,14,19-tetraenyl)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 1070.33 g/mol, XLogP of 6.40, 16 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-(23-hydroxy-6,17-dimethyl-22-heptacyclo[14.5.1.14,21.18,11.01,13.05,11.013,18]tetracosa-2,9,14,19-tetraenyl)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 163038452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).