21-acetyl-3,18-dihydroxy-2,7,14,19-tetramethoxy-23-methyl-22,25-dioxaheptacyclo[19.3.1.01,10.04,9.08,13.011,20.012,17]pentacosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione

C30H26O11 — CID 162932749

About 21-acetyl-3,18-dihydroxy-2,7,14,19-tetramethoxy-23-methyl-22,25-dioxaheptacyclo[19.3.1.01,10.04,9.08,13.011,20.012,17]pentacosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione

21-acetyl-3,18-dihydroxy-2,7,14,19-tetramethoxy-23-methyl-22,25-dioxaheptacyclo[19.3.1.01,10.04,9.08,13.011,20.012,17]pentacosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione (PubChem CID 162932749) has the molecular formula C30H26O11 and a molecular weight of 562.53 g/mol. Its IUPAC name is 21-acetyl-3,18-dihydroxy-2,7,14,19-tetramethoxy-23-methyl-22,25-dioxaheptacyclo[19.3.1.01,10.04,9.08,13.011,20.012,17]pentacosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione.

Molecular Properties

• Compound Name: 21-acetyl-3,18-dihydroxy-2,7,14,19-tetramethoxy-23-methyl-22,25-dioxaheptacyclo[19.3.1.01,10.04,9.08,13.011,20.012,17]pentacosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione
• PubChem CID: 162932749
• Molecular Formula: C30H26O11
• Molecular Weight: 562.53 g/mol
• Exact Mass: 562.15
• IUPAC Name: 21-acetyl-3,18-dihydroxy-2,7,14,19-tetramethoxy-23-methyl-22,25-dioxaheptacyclo[19.3.1.01,10.04,9.08,13.011,20.012,17]pentacosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione
• SMILES: COc1c2c3c4c5c(c(=O)cc(OC)c5c5c(OC)cc(=O)c(c1O)c35)=C(O)C(OC)C41CC(C)OC2(C(C)=O)O1
• InChI: InChI=1S/C30H26O11/c1-10-9-29-23-21-17(26(35)28(29)39-6)13(33)8-15(37-4)19(21)18-14(36-3)7-12(32)16-20(18)22(23)24(27(38-5)25(16)34)30(40-10,41-29)11(2)31/h7-8,10,28,34-35H,9H2,1-6H3
• InChIKey: LOLQXQJJVXNMQZ-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 147.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.53
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 21-acetyl-3,18-dihydroxy-2,7,14,19-tetramethoxy-23-methyl-22,25-dioxaheptacyclo[19.3.1.01,10.04,9.08,13.011,20.012,17]pentacosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione?

The IUPAC name of 21-acetyl-3,18-dihydroxy-2,7,14,19-tetramethoxy-23-methyl-22,25-dioxaheptacyclo[19.3.1.01,10.04,9.08,13.011,20.012,17]pentacosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione (CID 162932749) is 21-acetyl-3,18-dihydroxy-2,7,14,19-tetramethoxy-23-methyl-22,25-dioxaheptacyclo[19.3.1.01,10.04,9.08,13.011,20.012,17]pentacosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione.

What is the SMILES notation for 21-acetyl-3,18-dihydroxy-2,7,14,19-tetramethoxy-23-methyl-22,25-dioxaheptacyclo[19.3.1.01,10.04,9.08,13.011,20.012,17]pentacosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione?

The canonical SMILES for 21-acetyl-3,18-dihydroxy-2,7,14,19-tetramethoxy-23-methyl-22,25-dioxaheptacyclo[19.3.1.01,10.04,9.08,13.011,20.012,17]pentacosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione is COc1c2c3c4c5c(c(=O)cc(OC)c5c5c(OC)cc(=O)c(c1O)c35)=C(O)C(OC)C41CC(C)OC2(C(C)=O)O1.

What is the InChIKey of 21-acetyl-3,18-dihydroxy-2,7,14,19-tetramethoxy-23-methyl-22,25-dioxaheptacyclo[19.3.1.01,10.04,9.08,13.011,20.012,17]pentacosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione?

The InChIKey is LOLQXQJJVXNMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O11/c1-10-9-29-23-21-17(26(35)28(29)39-6)13(33)8-15(37-4)19(21)18-14(36-3)7-12(32)16-20(18)22(23)24(27(38-5)25(16)34)30(40-10,41-29)11(2)31/h7-8,10,28,34-35H,9H2,1-6H3.

What are the key properties of 21-acetyl-3,18-dihydroxy-2,7,14,19-tetramethoxy-23-methyl-22,25-dioxaheptacyclo[19.3.1.01,10.04,9.08,13.011,20.012,17]pentacosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione?

21-acetyl-3,18-dihydroxy-2,7,14,19-tetramethoxy-23-methyl-22,25-dioxaheptacyclo[19.3.1.01,10.04,9.08,13.011,20.012,17]pentacosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione has a molecular weight of 562.53 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 21-acetyl-3,18-dihydroxy-2,7,14,19-tetramethoxy-23-methyl-22,25-dioxaheptacyclo[19.3.1.01,10.04,9.08,13.011,20.012,17]pentacosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione is sourced from PubChem (CID 162932749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).