(17Z)-21-ethyl-9,11,16-trihydroxy-13-methoxy-10,12,16,18,24-pentamethyl-2,22,26-trioxatricyclo[19.3.1.15,8]hexacosa-5,17,19-triene-3,7,23-trione

C31H46O10 — CID 139584513

IUPAC(17Z)-21-ethyl-9,11,16-trihydroxy-13-methoxy-10,12,16,18,24-pentamethyl-2,22,26-trioxatricyclo[19.3.1.15,8]hexacosa-5,17,19-triene-3,7,23-trione
SMILESCCC12C=C/C(C)=C\C(C)(O)CCC(OC)C(C)C(O)C(C)C(O)C3OC(=CC3=O)CC(=O)OC(C1)C(C)C(=O)O2
InChIInChI=1S/C31H46O10/c1-8-31-12-9-17(2)15-30(6,37)11-10-23(38-7)18(3)26(34)20(5)27(35)28-22(32)13-21(39-28)14-25(33)40-24(16-31)19(4)29(36)41-31/h9,12-13,15,18-20,23-24,26-28,34-35,37H,8,10-11,14,16H2,1-7H3/b12-9?,17-15-
InChIKeyVCPZJAICYPAPCG-SHDBNYCTSA-N
MW578.70 g/mol
LogP2.93
Rot. Bonds2

About (17Z)-21-ethyl-9,11,16-trihydroxy-13-methoxy-10,12,16,18,24-pentamethyl-2,22,26-trioxatricyclo[19.3.1.15,8]hexacosa-5,17,19-triene-3,7,23-trione

(17Z)-21-ethyl-9,11,16-trihydroxy-13-methoxy-10,12,16,18,24-pentamethyl-2,22,26-trioxatricyclo[19.3.1.15,8]hexacosa-5,17,19-triene-3,7,23-trione (PubChem CID 139584513) has the molecular formula C31H46O10 and a molecular weight of 578.70 g/mol. Its IUPAC name is (17Z)-21-ethyl-9,11,16-trihydroxy-13-methoxy-10,12,16,18,24-pentamethyl-2,22,26-trioxatricyclo[19.3.1.15,8]hexacosa-5,17,19-triene-3,7,23-trione.

Molecular Properties

Compound Name(17Z)-21-ethyl-9,11,16-trihydroxy-13-methoxy-10,12,16,18,24-pentamethyl-2,22,26-trioxatricyclo[19.3.1.15,8]hexacosa-5,17,19-triene-3,7,23-trione
PubChem CID139584513
Molecular FormulaC31H46O10
Molecular Weight578.70 g/mol
Exact Mass578.31
IUPAC Name(17Z)-21-ethyl-9,11,16-trihydroxy-13-methoxy-10,12,16,18,24-pentamethyl-2,22,26-trioxatricyclo[19.3.1.15,8]hexacosa-5,17,19-triene-3,7,23-trione
SMILESCCC12C=C/C(C)=C\C(C)(O)CCC(OC)C(C)C(O)C(C)C(O)C3OC(=CC3=O)CC(=O)OC(C1)C(C)C(=O)O2
InChIInChI=1S/C31H46O10/c1-8-31-12-9-17(2)15-30(6,37)11-10-23(38-7)18(3)26(34)20(5)27(35)28-22(32)13-21(39-28)14-25(33)40-24(16-31)19(4)29(36)41-31/h9,12-13,15,18-20,23-24,26-28,34-35,37H,8,10-11,14,16H2,1-7H3/b12-9?,17-15-
InChIKeyVCPZJAICYPAPCG-SHDBNYCTSA-N
XLogP2.93
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.70
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (17Z)-21-ethyl-9,11,16-trihydroxy-13-methoxy-10,12,16,18,24-pentamethyl-2,22,26-trioxatricyclo[19.3.1.15,8]hexacosa-5,17,19-triene-3,7,23-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17Z)-21-ethyl-9,11,16-trihydroxy-13-methoxy-10,12,16,18,24-pentamethyl-2,22,26-trioxatricyclo[19.3.1.15,8]hexacosa-5,17,19-triene-3,7,23-trione?
The IUPAC name of (17Z)-21-ethyl-9,11,16-trihydroxy-13-methoxy-10,12,16,18,24-pentamethyl-2,22,26-trioxatricyclo[19.3.1.15,8]hexacosa-5,17,19-triene-3,7,23-trione (CID 139584513) is (17Z)-21-ethyl-9,11,16-trihydroxy-13-methoxy-10,12,16,18,24-pentamethyl-2,22,26-trioxatricyclo[19.3.1.15,8]hexacosa-5,17,19-triene-3,7,23-trione.
What is the SMILES notation for (17Z)-21-ethyl-9,11,16-trihydroxy-13-methoxy-10,12,16,18,24-pentamethyl-2,22,26-trioxatricyclo[19.3.1.15,8]hexacosa-5,17,19-triene-3,7,23-trione?
The canonical SMILES for (17Z)-21-ethyl-9,11,16-trihydroxy-13-methoxy-10,12,16,18,24-pentamethyl-2,22,26-trioxatricyclo[19.3.1.15,8]hexacosa-5,17,19-triene-3,7,23-trione is CCC12C=C/C(C)=C\C(C)(O)CCC(OC)C(C)C(O)C(C)C(O)C3OC(=CC3=O)CC(=O)OC(C1)C(C)C(=O)O2.
What is the InChIKey of (17Z)-21-ethyl-9,11,16-trihydroxy-13-methoxy-10,12,16,18,24-pentamethyl-2,22,26-trioxatricyclo[19.3.1.15,8]hexacosa-5,17,19-triene-3,7,23-trione?
The InChIKey is VCPZJAICYPAPCG-SHDBNYCTSA-N. The full InChI is InChI=1S/C31H46O10/c1-8-31-12-9-17(2)15-30(6,37)11-10-23(38-7)18(3)26(34)20(5)27(35)28-22(32)13-21(39-28)14-25(33)40-24(16-31)19(4)29(36)41-31/h9,12-13,15,18-20,23-24,26-28,34-35,37H,8,10-11,14,16H2,1-7H3/b12-9?,17-15-.
What are the key properties of (17Z)-21-ethyl-9,11,16-trihydroxy-13-methoxy-10,12,16,18,24-pentamethyl-2,22,26-trioxatricyclo[19.3.1.15,8]hexacosa-5,17,19-triene-3,7,23-trione?
(17Z)-21-ethyl-9,11,16-trihydroxy-13-methoxy-10,12,16,18,24-pentamethyl-2,22,26-trioxatricyclo[19.3.1.15,8]hexacosa-5,17,19-triene-3,7,23-trione has a molecular weight of 578.70 g/mol, XLogP of 2.93, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (17Z)-21-ethyl-9,11,16-trihydroxy-13-methoxy-10,12,16,18,24-pentamethyl-2,22,26-trioxatricyclo[19.3.1.15,8]hexacosa-5,17,19-triene-3,7,23-trione is sourced from PubChem (CID 139584513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).