10-(5,9-dihydroxy-2,4-dimethoxy-7-methyl-10-oxoanthracen-9-yl)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2,4(9),5,7,10,18,20(25),26,28-decaene-15,21-dione

C50H46O15 — CID 163026975

About 10-(5,9-dihydroxy-2,4-dimethoxy-7-methyl-10-oxoanthracen-9-yl)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2,4(9),5,7,10,18,20(25),26,28-decaene-15,21-dione

10-(5,9-dihydroxy-2,4-dimethoxy-7-methyl-10-oxoanthracen-9-yl)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2,4(9),5,7,10,18,20(25),26,28-decaene-15,21-dione (PubChem CID 163026975) has the molecular formula C50H46O15 and a molecular weight of 886.90 g/mol. Its IUPAC name is 10-(5,9-dihydroxy-2,4-dimethoxy-7-methyl-10-oxoanthracen-9-yl)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2,4(9),5,7,10,18,20(25),26,28-decaene-15,21-dione.

Molecular Properties

• Compound Name: 10-(5,9-dihydroxy-2,4-dimethoxy-7-methyl-10-oxoanthracen-9-yl)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2,4(9),5,7,10,18,20(25),26,28-decaene-15,21-dione
• PubChem CID: 163026975
• Molecular Formula: C50H46O15
• Molecular Weight: 886.90 g/mol
• Exact Mass: 886.28
• IUPAC Name: 10-(5,9-dihydroxy-2,4-dimethoxy-7-methyl-10-oxoanthracen-9-yl)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2,4(9),5,7,10,18,20(25),26,28-decaene-15,21-dione
• SMILES: COc1cc(OC)c2c(c1)C(O)(c1c3c(c(O)c4c(OC)cc(OC)cc14)-c1c(OC)cc4cc5c(c(O)c4c1OC(=O)CC(C)(O)C3)C(=O)CC(C)(O)C5)c1cc(C)cc(O)c1C2=O
• InChI: InChI=1S/C50H46O15/c1-21-9-28-40(30(51)10-21)46(56)41-29(14-25(61-5)16-34(41)64-8)50(28,59)43-26-13-24(60-4)15-33(63-7)38(26)45(55)39-27(43)18-49(3,58)20-35(53)65-47-37-22(12-32(62-6)42(39)47)11-23-17-48(2,57)19-31(52)36(23)44(37)54/h9-16,51,54-55,57-59H,17-20H2,1-8H3
• InChIKey: NZFJBAZBFQBROR-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 227.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	886.90
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-(5,9-dihydroxy-2,4-dimethoxy-7-methyl-10-oxoanthracen-9-yl)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2,4(9),5,7,10,18,20(25),26,28-decaene-15,21-dione?

The IUPAC name of 10-(5,9-dihydroxy-2,4-dimethoxy-7-methyl-10-oxoanthracen-9-yl)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2,4(9),5,7,10,18,20(25),26,28-decaene-15,21-dione (CID 163026975) is 10-(5,9-dihydroxy-2,4-dimethoxy-7-methyl-10-oxoanthracen-9-yl)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2,4(9),5,7,10,18,20(25),26,28-decaene-15,21-dione.

What is the SMILES notation for 10-(5,9-dihydroxy-2,4-dimethoxy-7-methyl-10-oxoanthracen-9-yl)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2,4(9),5,7,10,18,20(25),26,28-decaene-15,21-dione?

The canonical SMILES for 10-(5,9-dihydroxy-2,4-dimethoxy-7-methyl-10-oxoanthracen-9-yl)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2,4(9),5,7,10,18,20(25),26,28-decaene-15,21-dione is COc1cc(OC)c2c(c1)C(O)(c1c3c(c(O)c4c(OC)cc(OC)cc14)-c1c(OC)cc4cc5c(c(O)c4c1OC(=O)CC(C)(O)C3)C(=O)CC(C)(O)C5)c1cc(C)cc(O)c1C2=O.

What is the InChIKey of 10-(5,9-dihydroxy-2,4-dimethoxy-7-methyl-10-oxoanthracen-9-yl)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2,4(9),5,7,10,18,20(25),26,28-decaene-15,21-dione?

The InChIKey is NZFJBAZBFQBROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46O15/c1-21-9-28-40(30(51)10-21)46(56)41-29(14-25(61-5)16-34(41)64-8)50(28,59)43-26-13-24(60-4)15-33(63-7)38(26)45(55)39-27(43)18-49(3,58)20-35(53)65-47-37-22(12-32(62-6)42(39)47)11-23-17-48(2,57)19-31(52)36(23)44(37)54/h9-16,51,54-55,57-59H,17-20H2,1-8H3.

What are the key properties of 10-(5,9-dihydroxy-2,4-dimethoxy-7-methyl-10-oxoanthracen-9-yl)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2,4(9),5,7,10,18,20(25),26,28-decaene-15,21-dione?

10-(5,9-dihydroxy-2,4-dimethoxy-7-methyl-10-oxoanthracen-9-yl)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2,4(9),5,7,10,18,20(25),26,28-decaene-15,21-dione has a molecular weight of 886.90 g/mol, XLogP of 6.44, 6 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(5,9-dihydroxy-2,4-dimethoxy-7-methyl-10-oxoanthracen-9-yl)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2,4(9),5,7,10,18,20(25),26,28-decaene-15,21-dione is sourced from PubChem (CID 163026975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).