3,13,21-trihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4,6,8,10,17,20(25),21,23,27-undecaene-15,19,26-trione

C33H28O10 — CID 14605232

IUPAC3,13,21-trihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4,6,8,10,17,20(25),21,23,27-undecaene-15,19,26-trione
SMILESCOc1cc(OC)c2c(O)c3c(cc2c1)CC(C)(O)CC(=O)Oc1c2c(cc(OC)c1-3)C(=O)c1cc(C)cc(O)c1C2=O
InChIInChI=1S/C33H28O10/c1-14-6-18-26(20(34)7-14)31(38)27-19(29(18)36)11-22(42-5)28-25-16(12-33(2,39)13-23(35)43-32(27)28)8-15-9-17(40-3)10-21(41-4)24(15)30(25)37/h6-11,34,37,39H,12-13H2,1-5H3
InChIKeyGMHTVISKDLAFHJ-UHFFFAOYSA-N
MW584.58 g/mol
LogP4.63
Rot. Bonds3

About 3,13,21-trihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4,6,8,10,17,20(25),21,23,27-undecaene-15,19,26-trione

3,13,21-trihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4,6,8,10,17,20(25),21,23,27-undecaene-15,19,26-trione (PubChem CID 14605232) has the molecular formula C33H28O10 and a molecular weight of 584.58 g/mol. Its IUPAC name is 3,13,21-trihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4,6,8,10,17,20(25),21,23,27-undecaene-15,19,26-trione.

Molecular Properties

Compound Name3,13,21-trihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4,6,8,10,17,20(25),21,23,27-undecaene-15,19,26-trione
PubChem CID14605232
Molecular FormulaC33H28O10
Molecular Weight584.58 g/mol
Exact Mass584.17
IUPAC Name3,13,21-trihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4,6,8,10,17,20(25),21,23,27-undecaene-15,19,26-trione
SMILESCOc1cc(OC)c2c(O)c3c(cc2c1)CC(C)(O)CC(=O)Oc1c2c(cc(OC)c1-3)C(=O)c1cc(C)cc(O)c1C2=O
InChIInChI=1S/C33H28O10/c1-14-6-18-26(20(34)7-14)31(38)27-19(29(18)36)11-22(42-5)28-25-16(12-33(2,39)13-23(35)43-32(27)28)8-15-9-17(40-3)10-21(41-4)24(15)30(25)37/h6-11,34,37,39H,12-13H2,1-5H3
InChIKeyGMHTVISKDLAFHJ-UHFFFAOYSA-N
XLogP4.63
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.58
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 3,13,21-trihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4,6,8,10,17,20(25),21,23,27-undecaene-15,19,26-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,13,21-trihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4,6,8,10,17,20(25),21,23,27-undecaene-15,19,26-trione?
The IUPAC name of 3,13,21-trihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4,6,8,10,17,20(25),21,23,27-undecaene-15,19,26-trione (CID 14605232) is 3,13,21-trihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4,6,8,10,17,20(25),21,23,27-undecaene-15,19,26-trione.
What is the SMILES notation for 3,13,21-trihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4,6,8,10,17,20(25),21,23,27-undecaene-15,19,26-trione?
The canonical SMILES for 3,13,21-trihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4,6,8,10,17,20(25),21,23,27-undecaene-15,19,26-trione is COc1cc(OC)c2c(O)c3c(cc2c1)CC(C)(O)CC(=O)Oc1c2c(cc(OC)c1-3)C(=O)c1cc(C)cc(O)c1C2=O.
What is the InChIKey of 3,13,21-trihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4,6,8,10,17,20(25),21,23,27-undecaene-15,19,26-trione?
The InChIKey is GMHTVISKDLAFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28O10/c1-14-6-18-26(20(34)7-14)31(38)27-19(29(18)36)11-22(42-5)28-25-16(12-33(2,39)13-23(35)43-32(27)28)8-15-9-17(40-3)10-21(41-4)24(15)30(25)37/h6-11,34,37,39H,12-13H2,1-5H3.
What are the key properties of 3,13,21-trihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4,6,8,10,17,20(25),21,23,27-undecaene-15,19,26-trione?
3,13,21-trihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4,6,8,10,17,20(25),21,23,27-undecaene-15,19,26-trione has a molecular weight of 584.58 g/mol, XLogP of 4.63, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,13,21-trihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4,6,8,10,17,20(25),21,23,27-undecaene-15,19,26-trione is sourced from PubChem (CID 14605232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).