(1S,12R,13R,14S,15S)-6-ethyl-13,14,15-trihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione

C18H22O7 — CID 122504233

IUPAC(1S,12R,13R,14S,15S)-6-ethyl-13,14,15-trihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione
SMILESCCc1oc(=O)cc2c1CC1OC(=O)[C@]3(C)C1[C@]2(C)[C@H](O)[C@H](O)[C@@H]3O
InChIInChI=1S/C18H22O7/c1-4-9-7-5-10-13-17(2,8(7)6-11(19)24-9)14(21)12(20)15(22)18(13,3)16(23)25-10/h6,10,12-15,20-22H,4-5H2,1-3H3/t10?,12-,13?,14+,15-,17+,18+/m0/s1
InChIKeyBBNIEZUCHOPINF-MPGHZKPWSA-N
MW350.37 g/mol
LogP-0.34
Rot. Bonds1

About (1S,12R,13R,14S,15S)-6-ethyl-13,14,15-trihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione

(1S,12R,13R,14S,15S)-6-ethyl-13,14,15-trihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione (PubChem CID 122504233) has the molecular formula C18H22O7 and a molecular weight of 350.37 g/mol. Its IUPAC name is (1S,12R,13R,14S,15S)-6-ethyl-13,14,15-trihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione.

Molecular Properties

Compound Name(1S,12R,13R,14S,15S)-6-ethyl-13,14,15-trihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione
PubChem CID122504233
Molecular FormulaC18H22O7
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Name(1S,12R,13R,14S,15S)-6-ethyl-13,14,15-trihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione
SMILESCCc1oc(=O)cc2c1CC1OC(=O)[C@]3(C)C1[C@]2(C)[C@H](O)[C@H](O)[C@@H]3O
InChIInChI=1S/C18H22O7/c1-4-9-7-5-10-13-17(2,8(7)6-11(19)24-9)14(21)12(20)15(22)18(13,3)16(23)25-10/h6,10,12-15,20-22H,4-5H2,1-3H3/t10?,12-,13?,14+,15-,17+,18+/m0/s1
InChIKeyBBNIEZUCHOPINF-MPGHZKPWSA-N
XLogP-0.34
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S,12R,13R,14S,15S)-6-ethyl-13,14,15-trihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,12R,13R,14S,15S)-6-ethyl-13,14,15-trihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione?
The IUPAC name of (1S,12R,13R,14S,15S)-6-ethyl-13,14,15-trihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione (CID 122504233) is (1S,12R,13R,14S,15S)-6-ethyl-13,14,15-trihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione.
What is the SMILES notation for (1S,12R,13R,14S,15S)-6-ethyl-13,14,15-trihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione?
The canonical SMILES for (1S,12R,13R,14S,15S)-6-ethyl-13,14,15-trihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione is CCc1oc(=O)cc2c1CC1OC(=O)[C@]3(C)C1[C@]2(C)[C@H](O)[C@H](O)[C@@H]3O.
What is the InChIKey of (1S,12R,13R,14S,15S)-6-ethyl-13,14,15-trihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione?
The InChIKey is BBNIEZUCHOPINF-MPGHZKPWSA-N. The full InChI is InChI=1S/C18H22O7/c1-4-9-7-5-10-13-17(2,8(7)6-11(19)24-9)14(21)12(20)15(22)18(13,3)16(23)25-10/h6,10,12-15,20-22H,4-5H2,1-3H3/t10?,12-,13?,14+,15-,17+,18+/m0/s1.
What are the key properties of (1S,12R,13R,14S,15S)-6-ethyl-13,14,15-trihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione?
(1S,12R,13R,14S,15S)-6-ethyl-13,14,15-trihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione has a molecular weight of 350.37 g/mol, XLogP of -0.34, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12R,13R,14S,15S)-6-ethyl-13,14,15-trihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione is sourced from PubChem (CID 122504233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).