(3R,8R,9S,13S,21R)-11-cyclobutyl-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide

C25H23NO8 — CID 134184781

About (3R,8R,9S,13S,21R)-11-cyclobutyl-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide

(3R,8R,9S,13S,21R)-11-cyclobutyl-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide (PubChem CID 134184781) has the molecular formula C25H23NO8 and a molecular weight of 465.46 g/mol. Its IUPAC name is (3R,8R,9S,13S,21R)-11-cyclobutyl-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide.

Molecular Properties

• Compound Name: (3R,8R,9S,13S,21R)-11-cyclobutyl-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide
• PubChem CID: 134184781
• Molecular Formula: C25H23NO8
• Molecular Weight: 465.46 g/mol
• Exact Mass: 465.14
• IUPAC Name: (3R,8R,9S,13S,21R)-11-cyclobutyl-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide
• SMILES: NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@H]4C=C(C5CCC5)O[C@@H]([C@@H]34)[C@H]2CC1=O
• InChI: InChI=1S/C25H23NO8/c26-24(32)18-14(28)8-12-21-17-11(7-15(34-21)9-3-1-4-9)10-5-2-6-13(27)16(10)20(29)19(17)23(31)25(12,33)22(18)30/h2,5-7,9,11-12,17,21,27,29-30,33H,1,3-4,8H2,(H2,26,32)/t11-,12+,17+,21+,25+/m0/s1
• InChIKey: YAJZLXYYICGRTI-NLMQMOKKSA-N
• XLogP: 1.66
• TPSA: 167.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.46
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,8R,9S,13S,21R)-11-cyclobutyl-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide?

The IUPAC name of (3R,8R,9S,13S,21R)-11-cyclobutyl-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide (CID 134184781) is (3R,8R,9S,13S,21R)-11-cyclobutyl-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide.

What is the SMILES notation for (3R,8R,9S,13S,21R)-11-cyclobutyl-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide?

The canonical SMILES for (3R,8R,9S,13S,21R)-11-cyclobutyl-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@H]4C=C(C5CCC5)O[C@@H]([C@@H]34)[C@H]2CC1=O.

What is the InChIKey of (3R,8R,9S,13S,21R)-11-cyclobutyl-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide?

The InChIKey is YAJZLXYYICGRTI-NLMQMOKKSA-N. The full InChI is InChI=1S/C25H23NO8/c26-24(32)18-14(28)8-12-21-17-11(7-15(34-21)9-3-1-4-9)10-5-2-6-13(27)16(10)20(29)19(17)23(31)25(12,33)22(18)30/h2,5-7,9,11-12,17,21,27,29-30,33H,1,3-4,8H2,(H2,26,32)/t11-,12+,17+,21+,25+/m0/s1.

What are the key properties of (3R,8R,9S,13S,21R)-11-cyclobutyl-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide?

(3R,8R,9S,13S,21R)-11-cyclobutyl-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide has a molecular weight of 465.46 g/mol, XLogP of 1.66, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8R,9S,13S,21R)-11-cyclobutyl-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide is sourced from PubChem (CID 134184781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).