(11R,17R,19S)-7,15,17,19-tetrahydroxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one

C20H16O5 — CID 57333868

IUPAC(11R,17R,19S)-7,15,17,19-tetrahydroxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one
SMILESO=C1C[C@H]2C(=C3c4c2ccc(O)c4[C@H](O)C[C@@H]3O)c2cccc(O)c21
InChIInChI=1S/C20H16O5/c21-11-3-1-2-9-16-10(6-13(23)17(9)11)8-4-5-12(22)19-14(24)7-15(25)20(16)18(8)19/h1-5,10,14-15,21-22,24-25H,6-7H2/t10-,14-,15+/m1/s1
InChIKeyPBYZCDIEUANPBF-KMUNFCNLSA-N
MW336.34 g/mol
LogP2.49
Rot. Bonds

About (11R,17R,19S)-7,15,17,19-tetrahydroxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one

(11R,17R,19S)-7,15,17,19-tetrahydroxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one (PubChem CID 57333868) has the molecular formula C20H16O5 and a molecular weight of 336.34 g/mol. Its IUPAC name is (11R,17R,19S)-7,15,17,19-tetrahydroxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one.

Molecular Properties

Compound Name(11R,17R,19S)-7,15,17,19-tetrahydroxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one
PubChem CID57333868
Molecular FormulaC20H16O5
Molecular Weight336.34 g/mol
Exact Mass336.10
IUPAC Name(11R,17R,19S)-7,15,17,19-tetrahydroxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one
SMILESO=C1C[C@H]2C(=C3c4c2ccc(O)c4[C@H](O)C[C@@H]3O)c2cccc(O)c21
InChIInChI=1S/C20H16O5/c21-11-3-1-2-9-16-10(6-13(23)17(9)11)8-4-5-12(22)19-14(24)7-15(25)20(16)18(8)19/h1-5,10,14-15,21-22,24-25H,6-7H2/t10-,14-,15+/m1/s1
InChIKeyPBYZCDIEUANPBF-KMUNFCNLSA-N
XLogP2.49
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (11R,17R,19S)-7,15,17,19-tetrahydroxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,17R,19S)-7,15,17,19-tetrahydroxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one?
The IUPAC name of (11R,17R,19S)-7,15,17,19-tetrahydroxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one (CID 57333868) is (11R,17R,19S)-7,15,17,19-tetrahydroxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one.
What is the SMILES notation for (11R,17R,19S)-7,15,17,19-tetrahydroxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one?
The canonical SMILES for (11R,17R,19S)-7,15,17,19-tetrahydroxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one is O=C1C[C@H]2C(=C3c4c2ccc(O)c4[C@H](O)C[C@@H]3O)c2cccc(O)c21.
What is the InChIKey of (11R,17R,19S)-7,15,17,19-tetrahydroxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one?
The InChIKey is PBYZCDIEUANPBF-KMUNFCNLSA-N. The full InChI is InChI=1S/C20H16O5/c21-11-3-1-2-9-16-10(6-13(23)17(9)11)8-4-5-12(22)19-14(24)7-15(25)20(16)18(8)19/h1-5,10,14-15,21-22,24-25H,6-7H2/t10-,14-,15+/m1/s1.
What are the key properties of (11R,17R,19S)-7,15,17,19-tetrahydroxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one?
(11R,17R,19S)-7,15,17,19-tetrahydroxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one has a molecular weight of 336.34 g/mol, XLogP of 2.49, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,17R,19S)-7,15,17,19-tetrahydroxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one is sourced from PubChem (CID 57333868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).