(10-acetyloxy-4,18,23-trihydroxy-5,17-dimethoxy-25-naphthalen-2-yl-12-hexacyclo[12.10.2.02,7.09,25.015,20.022,26]hexacosa-2,4,6,15,17,19-hexaenyl) 2-(3,3-dihydroxypropyl)-1-(6-hydroxy-8-phenylnaphthalen-2-yl)cyclopentane-1-carboxylate

C65H66O12 — CID 162826833

About (10-acetyloxy-4,18,23-trihydroxy-5,17-dimethoxy-25-naphthalen-2-yl-12-hexacyclo[12.10.2.02,7.09,25.015,20.022,26]hexacosa-2,4,6,15,17,19-hexaenyl) 2-(3,3-dihydroxypropyl)-1-(6-hydroxy-8-phenylnaphthalen-2-yl)cyclopentane-1-carboxylate

(10-acetyloxy-4,18,23-trihydroxy-5,17-dimethoxy-25-naphthalen-2-yl-12-hexacyclo[12.10.2.02,7.09,25.015,20.022,26]hexacosa-2,4,6,15,17,19-hexaenyl) 2-(3,3-dihydroxypropyl)-1-(6-hydroxy-8-phenylnaphthalen-2-yl)cyclopentane-1-carboxylate (PubChem CID 162826833) has the molecular formula C65H66O12 and a molecular weight of 1039.23 g/mol. Its IUPAC name is (10-acetyloxy-4,18,23-trihydroxy-5,17-dimethoxy-25-naphthalen-2-yl-12-hexacyclo[12.10.2.02,7.09,25.015,20.022,26]hexacosa-2,4,6,15,17,19-hexaenyl) 2-(3,3-dihydroxypropyl)-1-(6-hydroxy-8-phenylnaphthalen-2-yl)cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: (10-acetyloxy-4,18,23-trihydroxy-5,17-dimethoxy-25-naphthalen-2-yl-12-hexacyclo[12.10.2.02,7.09,25.015,20.022,26]hexacosa-2,4,6,15,17,19-hexaenyl) 2-(3,3-dihydroxypropyl)-1-(6-hydroxy-8-phenylnaphthalen-2-yl)cyclopentane-1-carboxylate
• PubChem CID: 162826833
• Molecular Formula: C65H66O12
• Molecular Weight: 1039.23 g/mol
• Exact Mass: 1038.46
• IUPAC Name: (10-acetyloxy-4,18,23-trihydroxy-5,17-dimethoxy-25-naphthalen-2-yl-12-hexacyclo[12.10.2.02,7.09,25.015,20.022,26]hexacosa-2,4,6,15,17,19-hexaenyl) 2-(3,3-dihydroxypropyl)-1-(6-hydroxy-8-phenylnaphthalen-2-yl)cyclopentane-1-carboxylate
• SMILES: COc1cc2c(cc1O)C1CC(O)C3Cc4cc(O)c(OC)cc4C4CC(OC(=O)C5(c6ccc7cc(O)cc(-c8ccccc8)c7c6)CCCC5CCC(O)O)CC(OC(C)=O)C(C2)C1(c1ccc2ccccc2c1)C43
• InChI: InChI=1S/C65H66O12/c1-35(66)76-58-31-46(77-63(73)64(21-9-14-42(64)19-20-61(71)72)43-17-16-39-23-45(67)29-48(47(39)28-43)37-11-5-4-6-12-37)30-51-49-33-60(75-3)56(69)26-40(49)24-52-55(68)34-53-50-32-57(70)59(74-2)27-41(50)25-54(58)65(53,62(51)52)44-18-15-36-10-7-8-13-38(36)22-44/h4-8,10-13,15-18,22-23,26-29,32-33,42,46,51-55,58,61-62,67-72H,9,14,19-21,24-25,30-31,34H2,1-3H3
• InChIKey: ZUVSUIYGTXMNBA-UHFFFAOYSA-N
• XLogP: 10.79
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1039.23
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10-acetyloxy-4,18,23-trihydroxy-5,17-dimethoxy-25-naphthalen-2-yl-12-hexacyclo[12.10.2.02,7.09,25.015,20.022,26]hexacosa-2,4,6,15,17,19-hexaenyl) 2-(3,3-dihydroxypropyl)-1-(6-hydroxy-8-phenylnaphthalen-2-yl)cyclopentane-1-carboxylate?

The IUPAC name of (10-acetyloxy-4,18,23-trihydroxy-5,17-dimethoxy-25-naphthalen-2-yl-12-hexacyclo[12.10.2.02,7.09,25.015,20.022,26]hexacosa-2,4,6,15,17,19-hexaenyl) 2-(3,3-dihydroxypropyl)-1-(6-hydroxy-8-phenylnaphthalen-2-yl)cyclopentane-1-carboxylate (CID 162826833) is (10-acetyloxy-4,18,23-trihydroxy-5,17-dimethoxy-25-naphthalen-2-yl-12-hexacyclo[12.10.2.02,7.09,25.015,20.022,26]hexacosa-2,4,6,15,17,19-hexaenyl) 2-(3,3-dihydroxypropyl)-1-(6-hydroxy-8-phenylnaphthalen-2-yl)cyclopentane-1-carboxylate.

What is the SMILES notation for (10-acetyloxy-4,18,23-trihydroxy-5,17-dimethoxy-25-naphthalen-2-yl-12-hexacyclo[12.10.2.02,7.09,25.015,20.022,26]hexacosa-2,4,6,15,17,19-hexaenyl) 2-(3,3-dihydroxypropyl)-1-(6-hydroxy-8-phenylnaphthalen-2-yl)cyclopentane-1-carboxylate?

The canonical SMILES for (10-acetyloxy-4,18,23-trihydroxy-5,17-dimethoxy-25-naphthalen-2-yl-12-hexacyclo[12.10.2.02,7.09,25.015,20.022,26]hexacosa-2,4,6,15,17,19-hexaenyl) 2-(3,3-dihydroxypropyl)-1-(6-hydroxy-8-phenylnaphthalen-2-yl)cyclopentane-1-carboxylate is COc1cc2c(cc1O)C1CC(O)C3Cc4cc(O)c(OC)cc4C4CC(OC(=O)C5(c6ccc7cc(O)cc(-c8ccccc8)c7c6)CCCC5CCC(O)O)CC(OC(C)=O)C(C2)C1(c1ccc2ccccc2c1)C43.

What is the InChIKey of (10-acetyloxy-4,18,23-trihydroxy-5,17-dimethoxy-25-naphthalen-2-yl-12-hexacyclo[12.10.2.02,7.09,25.015,20.022,26]hexacosa-2,4,6,15,17,19-hexaenyl) 2-(3,3-dihydroxypropyl)-1-(6-hydroxy-8-phenylnaphthalen-2-yl)cyclopentane-1-carboxylate?

The InChIKey is ZUVSUIYGTXMNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H66O12/c1-35(66)76-58-31-46(77-63(73)64(21-9-14-42(64)19-20-61(71)72)43-17-16-39-23-45(67)29-48(47(39)28-43)37-11-5-4-6-12-37)30-51-49-33-60(75-3)56(69)26-40(49)24-52-55(68)34-53-50-32-57(70)59(74-2)27-41(50)25-54(58)65(53,62(51)52)44-18-15-36-10-7-8-13-38(36)22-44/h4-8,10-13,15-18,22-23,26-29,32-33,42,46,51-55,58,61-62,67-72H,9,14,19-21,24-25,30-31,34H2,1-3H3.

What are the key properties of (10-acetyloxy-4,18,23-trihydroxy-5,17-dimethoxy-25-naphthalen-2-yl-12-hexacyclo[12.10.2.02,7.09,25.015,20.022,26]hexacosa-2,4,6,15,17,19-hexaenyl) 2-(3,3-dihydroxypropyl)-1-(6-hydroxy-8-phenylnaphthalen-2-yl)cyclopentane-1-carboxylate?

(10-acetyloxy-4,18,23-trihydroxy-5,17-dimethoxy-25-naphthalen-2-yl-12-hexacyclo[12.10.2.02,7.09,25.015,20.022,26]hexacosa-2,4,6,15,17,19-hexaenyl) 2-(3,3-dihydroxypropyl)-1-(6-hydroxy-8-phenylnaphthalen-2-yl)cyclopentane-1-carboxylate has a molecular weight of 1039.23 g/mol, XLogP of 10.79, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (10-acetyloxy-4,18,23-trihydroxy-5,17-dimethoxy-25-naphthalen-2-yl-12-hexacyclo[12.10.2.02,7.09,25.015,20.022,26]hexacosa-2,4,6,15,17,19-hexaenyl) 2-(3,3-dihydroxypropyl)-1-(6-hydroxy-8-phenylnaphthalen-2-yl)cyclopentane-1-carboxylate is sourced from PubChem (CID 162826833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).