(1R)-5-ethoxy-8-[[(1S)-8-ethoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl]peroxy]-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaene-12,17-dione

C44H34O10 — CID 44585470

IUPAC(1R)-5-ethoxy-8-[[(1S)-8-ethoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl]peroxy]-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaene-12,17-dione
SMILESCCOc1ccc(OOc2ccc(OCC)c3cc4c(cc23)[C@]2(C)CCC(=O)c3coc(c32)C4=O)c2cc3c(cc12)[C@@]1(C)CCC(=O)c2coc(c21)C3=O
InChIInChI=1S/C44H34O10/c1-5-49-33-7-10-36(24-18-30-25(15-21(24)33)39(47)41-38-28(20-51-41)32(46)12-14-44(30,38)4)54-53-35-9-8-34(50-6-2)23-17-29-26(16-22(23)35)40(48)42-37-27(19-52-42)31(45)11-13-43(29,37)3/h7-10,15-20H,5-6,11-14H2,1-4H3/t43-,44+/m1/s1
InChIKeyMYYHLHILLRDLHO-GWRSVMHXSA-N
MW722.75 g/mol
LogP9.00
Rot. Bonds7

About (1R)-5-ethoxy-8-[[(1S)-8-ethoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl]peroxy]-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaene-12,17-dione

(1R)-5-ethoxy-8-[[(1S)-8-ethoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl]peroxy]-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaene-12,17-dione (PubChem CID 44585470) has the molecular formula C44H34O10 and a molecular weight of 722.75 g/mol. Its IUPAC name is (1R)-5-ethoxy-8-[[(1S)-8-ethoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl]peroxy]-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaene-12,17-dione.

Molecular Properties

Compound Name(1R)-5-ethoxy-8-[[(1S)-8-ethoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl]peroxy]-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaene-12,17-dione
PubChem CID44585470
Molecular FormulaC44H34O10
Molecular Weight722.75 g/mol
Exact Mass722.22
IUPAC Name(1R)-5-ethoxy-8-[[(1S)-8-ethoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl]peroxy]-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaene-12,17-dione
SMILESCCOc1ccc(OOc2ccc(OCC)c3cc4c(cc23)[C@]2(C)CCC(=O)c3coc(c32)C4=O)c2cc3c(cc12)[C@@]1(C)CCC(=O)c2coc(c21)C3=O
InChIInChI=1S/C44H34O10/c1-5-49-33-7-10-36(24-18-30-25(15-21(24)33)39(47)41-38-28(20-51-41)32(46)12-14-44(30,38)4)54-53-35-9-8-34(50-6-2)23-17-29-26(16-22(23)35)40(48)42-37-27(19-52-42)31(45)11-13-43(29,37)3/h7-10,15-20H,5-6,11-14H2,1-4H3/t43-,44+/m1/s1
InChIKeyMYYHLHILLRDLHO-GWRSVMHXSA-N
XLogP9.00
TPSA131.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.75
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (1R)-5-ethoxy-8-[[(1S)-8-ethoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl]peroxy]-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaene-12,17-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 (1R)-5-ethoxy-8-[[(1S)-8-ethoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl]peroxy]-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaene-12,17-dione?
The IUPAC name of (1R)-5-ethoxy-8-[[(1S)-8-ethoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl]peroxy]-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaene-12,17-dione (CID 44585470) is (1R)-5-ethoxy-8-[[(1S)-8-ethoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl]peroxy]-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaene-12,17-dione.
What is the SMILES notation for (1R)-5-ethoxy-8-[[(1S)-8-ethoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl]peroxy]-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaene-12,17-dione?
The canonical SMILES for (1R)-5-ethoxy-8-[[(1S)-8-ethoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl]peroxy]-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaene-12,17-dione is CCOc1ccc(OOc2ccc(OCC)c3cc4c(cc23)[C@]2(C)CCC(=O)c3coc(c32)C4=O)c2cc3c(cc12)[C@@]1(C)CCC(=O)c2coc(c21)C3=O.
What is the InChIKey of (1R)-5-ethoxy-8-[[(1S)-8-ethoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl]peroxy]-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaene-12,17-dione?
The InChIKey is MYYHLHILLRDLHO-GWRSVMHXSA-N. The full InChI is InChI=1S/C44H34O10/c1-5-49-33-7-10-36(24-18-30-25(15-21(24)33)39(47)41-38-28(20-51-41)32(46)12-14-44(30,38)4)54-53-35-9-8-34(50-6-2)23-17-29-26(16-22(23)35)40(48)42-37-27(19-52-42)31(45)11-13-43(29,37)3/h7-10,15-20H,5-6,11-14H2,1-4H3/t43-,44+/m1/s1.
What are the key properties of (1R)-5-ethoxy-8-[[(1S)-8-ethoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl]peroxy]-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaene-12,17-dione?
(1R)-5-ethoxy-8-[[(1S)-8-ethoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl]peroxy]-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaene-12,17-dione has a molecular weight of 722.75 g/mol, XLogP of 9.00, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-5-ethoxy-8-[[(1S)-8-ethoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl]peroxy]-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaene-12,17-dione is sourced from PubChem (CID 44585470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).