(1R,2R,13S,17R)-2,3,11,12,15,16-hexahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-4-one

C20H28O9 — CID 146158095

About (1R,2R,13S,17R)-2,3,11,12,15,16-hexahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-4-one

(1R,2R,13S,17R)-2,3,11,12,15,16-hexahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-4-one (PubChem CID 146158095) has the molecular formula C20H28O9 and a molecular weight of 412.44 g/mol. Its IUPAC name is (1R,2R,13S,17R)-2,3,11,12,15,16-hexahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-4-one.

Molecular Properties

• Compound Name: (1R,2R,13S,17R)-2,3,11,12,15,16-hexahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-4-one
• PubChem CID: 146158095
• Molecular Formula: C20H28O9
• Molecular Weight: 412.44 g/mol
• Exact Mass: 412.17
• IUPAC Name: (1R,2R,13S,17R)-2,3,11,12,15,16-hexahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-4-one
• SMILES: CC1=CC(O)C(O)[C@@]2(C)C1CC1OC(=O)C(O)[C@]3(O)[C@]14CO[C@]3(C)C(O)C(O)C24
• InChI: InChI=1S/C20H28O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8-15,21-25,27H,5-6H2,1-3H3/t8?,9?,10?,11?,12?,13?,14?,15?,17-,18+,19+,20+/m0/s1
• InChIKey: ZBXITHPYBBXZRG-YPKSKYOXSA-N
• XLogP: -2.16
• TPSA: 156.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.44
LogP ≤ 5	-2.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,13S,17R)-2,3,11,12,15,16-hexahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-4-one?

The IUPAC name of (1R,2R,13S,17R)-2,3,11,12,15,16-hexahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-4-one (CID 146158095) is (1R,2R,13S,17R)-2,3,11,12,15,16-hexahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-4-one.

What is the SMILES notation for (1R,2R,13S,17R)-2,3,11,12,15,16-hexahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-4-one?

The canonical SMILES for (1R,2R,13S,17R)-2,3,11,12,15,16-hexahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-4-one is CC1=CC(O)C(O)[C@@]2(C)C1CC1OC(=O)C(O)[C@]3(O)[C@]14CO[C@]3(C)C(O)C(O)C24.

What is the InChIKey of (1R,2R,13S,17R)-2,3,11,12,15,16-hexahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-4-one?

The InChIKey is ZBXITHPYBBXZRG-YPKSKYOXSA-N. The full InChI is InChI=1S/C20H28O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8-15,21-25,27H,5-6H2,1-3H3/t8?,9?,10?,11?,12?,13?,14?,15?,17-,18+,19+,20+/m0/s1.

What are the key properties of (1R,2R,13S,17R)-2,3,11,12,15,16-hexahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-4-one?

(1R,2R,13S,17R)-2,3,11,12,15,16-hexahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-4-one has a molecular weight of 412.44 g/mol, XLogP of -2.16, 0 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,13S,17R)-2,3,11,12,15,16-hexahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-4-one is sourced from PubChem (CID 146158095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).