12-acetyl-5,10,16,21-tetramethoxy-9,13,17-trimethylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,17,20-decaene-7,19-dione;1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dimethylidene-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethanone

C64H56O14 — CID 157498684

About 12-acetyl-5,10,16,21-tetramethoxy-9,13,17-trimethylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,17,20-decaene-7,19-dione;1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dimethylidene-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethanone

12-acetyl-5,10,16,21-tetramethoxy-9,13,17-trimethylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,17,20-decaene-7,19-dione;1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dimethylidene-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethanone (PubChem CID 157498684) has the molecular formula C64H56O14 and a molecular weight of 1049.14 g/mol. Its IUPAC name is 12-acetyl-5,10,16,21-tetramethoxy-9,13,17-trimethylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,17,20-decaene-7,19-dione;1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dimethylidene-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethanone.

Molecular Properties

• Compound Name: 12-acetyl-5,10,16,21-tetramethoxy-9,13,17-trimethylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,17,20-decaene-7,19-dione;1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dimethylidene-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethanone
• PubChem CID: 157498684
• Molecular Formula: C64H56O14
• Molecular Weight: 1049.14 g/mol
• Exact Mass: 1048.37
• IUPAC Name: 12-acetyl-5,10,16,21-tetramethoxy-9,13,17-trimethylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,17,20-decaene-7,19-dione;1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dimethylidene-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethanone
• SMILES: C=c1cc(OC)c2c3c(OC)cc(=C)c4c(O)c(OC)c5c(c6c(c(OC)c(O)c1c26)CC(C)=C5C(C)=O)c43.COc1c(C)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(C)c(OC)c6c(c(c1CC(C)=C6C(C)=O)c23)c54
• InChI: InChI=1S/2C32H28O7/c1-12-9-16-24-27-22(13(2)31(16)38-7)17(34)10-19(36-5)25(27)26-20(37-6)11-18(35)23-14(3)32(39-8)30(21(12)15(4)33)29(24)28(23)26;1-12-9-16-22-25-20(29(34)31(16)38-7)13(2)10-17(36-5)23(25)24-18(37-6)11-14(3)21-26(24)27(22)28(19(12)15(4)33)32(39-8)30(21)35/h10-11H,9H2,1-8H3;10-11,34-35H,2-3,9H2,1,4-8H3
• InChIKey: BYDJLPMQNUSNSS-UHFFFAOYSA-N
• XLogP: 10.39
• TPSA: 182.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.14
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-acetyl-5,10,16,21-tetramethoxy-9,13,17-trimethylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,17,20-decaene-7,19-dione;1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dimethylidene-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethanone?

The IUPAC name of 12-acetyl-5,10,16,21-tetramethoxy-9,13,17-trimethylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,17,20-decaene-7,19-dione;1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dimethylidene-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethanone (CID 157498684) is 12-acetyl-5,10,16,21-tetramethoxy-9,13,17-trimethylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,17,20-decaene-7,19-dione;1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dimethylidene-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethanone.

What is the SMILES notation for 12-acetyl-5,10,16,21-tetramethoxy-9,13,17-trimethylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,17,20-decaene-7,19-dione;1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dimethylidene-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethanone?

The canonical SMILES for 12-acetyl-5,10,16,21-tetramethoxy-9,13,17-trimethylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,17,20-decaene-7,19-dione;1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dimethylidene-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethanone is C=c1cc(OC)c2c3c(OC)cc(=C)c4c(O)c(OC)c5c(c6c(c(OC)c(O)c1c26)CC(C)=C5C(C)=O)c43.COc1c(C)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(C)c(OC)c6c(c(c1CC(C)=C6C(C)=O)c23)c54.

What is the InChIKey of 12-acetyl-5,10,16,21-tetramethoxy-9,13,17-trimethylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,17,20-decaene-7,19-dione;1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dimethylidene-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethanone?

The InChIKey is BYDJLPMQNUSNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H28O7/c1-12-9-16-24-27-22(13(2)31(16)38-7)17(34)10-19(36-5)25(27)26-20(37-6)11-18(35)23-14(3)32(39-8)30(21(12)15(4)33)29(24)28(23)26;1-12-9-16-22-25-20(29(34)31(16)38-7)13(2)10-17(36-5)23(25)24-18(37-6)11-14(3)21-26(24)27(22)28(19(12)15(4)33)32(39-8)30(21)35/h10-11H,9H2,1-8H3;10-11,34-35H,2-3,9H2,1,4-8H3.

What are the key properties of 12-acetyl-5,10,16,21-tetramethoxy-9,13,17-trimethylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,17,20-decaene-7,19-dione;1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dimethylidene-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethanone?

12-acetyl-5,10,16,21-tetramethoxy-9,13,17-trimethylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,17,20-decaene-7,19-dione;1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dimethylidene-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethanone has a molecular weight of 1049.14 g/mol, XLogP of 10.39, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 12-acetyl-5,10,16,21-tetramethoxy-9,13,17-trimethylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,17,20-decaene-7,19-dione;1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dimethylidene-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethanone is sourced from PubChem (CID 157498684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).