(17R,18S)-3,11,15,18-tetrahydroxy-17-methyl-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,14,16(20)-octaen-13-one

C20H14O6 — CID 53260372

IUPAC(17R,18S)-3,11,15,18-tetrahydroxy-17-methyl-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,14,16(20)-octaen-13-one
SMILESC[C@@H]1c2c(O)cc(=O)c3c(O)cc4oc5cccc(O)c5c(c4c23)[C@H]1O
InChIInChI=1S/C20H14O6/c1-7-14-9(22)5-10(23)15-11(24)6-13-17(18(14)15)19(20(7)25)16-8(21)3-2-4-12(16)26-13/h2-7,20-22,24-25H,1H3/t7-,20+/m1/s1
InChIKeyIVFSUOIKFPXNAJ-GLEHDBDLSA-N
MW350.33 g/mol
LogP3.37
Rot. Bonds

About (17R,18S)-3,11,15,18-tetrahydroxy-17-methyl-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,14,16(20)-octaen-13-one

(17R,18S)-3,11,15,18-tetrahydroxy-17-methyl-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,14,16(20)-octaen-13-one (PubChem CID 53260372) has the molecular formula C20H14O6 and a molecular weight of 350.33 g/mol. Its IUPAC name is (17R,18S)-3,11,15,18-tetrahydroxy-17-methyl-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,14,16(20)-octaen-13-one.

Molecular Properties

Compound Name(17R,18S)-3,11,15,18-tetrahydroxy-17-methyl-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,14,16(20)-octaen-13-one
PubChem CID53260372
Molecular FormulaC20H14O6
Molecular Weight350.33 g/mol
Exact Mass350.08
IUPAC Name(17R,18S)-3,11,15,18-tetrahydroxy-17-methyl-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,14,16(20)-octaen-13-one
SMILESC[C@@H]1c2c(O)cc(=O)c3c(O)cc4oc5cccc(O)c5c(c4c23)[C@H]1O
InChIInChI=1S/C20H14O6/c1-7-14-9(22)5-10(23)15-11(24)6-13-17(18(14)15)19(20(7)25)16-8(21)3-2-4-12(16)26-13/h2-7,20-22,24-25H,1H3/t7-,20+/m1/s1
InChIKeyIVFSUOIKFPXNAJ-GLEHDBDLSA-N
XLogP3.37
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (17R,18S)-3,11,15,18-tetrahydroxy-17-methyl-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,14,16(20)-octaen-13-one?
The IUPAC name of (17R,18S)-3,11,15,18-tetrahydroxy-17-methyl-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,14,16(20)-octaen-13-one (CID 53260372) is (17R,18S)-3,11,15,18-tetrahydroxy-17-methyl-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,14,16(20)-octaen-13-one.
What is the SMILES notation for (17R,18S)-3,11,15,18-tetrahydroxy-17-methyl-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,14,16(20)-octaen-13-one?
The canonical SMILES for (17R,18S)-3,11,15,18-tetrahydroxy-17-methyl-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,14,16(20)-octaen-13-one is C[C@@H]1c2c(O)cc(=O)c3c(O)cc4oc5cccc(O)c5c(c4c23)[C@H]1O.
What is the InChIKey of (17R,18S)-3,11,15,18-tetrahydroxy-17-methyl-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,14,16(20)-octaen-13-one?
The InChIKey is IVFSUOIKFPXNAJ-GLEHDBDLSA-N. The full InChI is InChI=1S/C20H14O6/c1-7-14-9(22)5-10(23)15-11(24)6-13-17(18(14)15)19(20(7)25)16-8(21)3-2-4-12(16)26-13/h2-7,20-22,24-25H,1H3/t7-,20+/m1/s1.
What are the key properties of (17R,18S)-3,11,15,18-tetrahydroxy-17-methyl-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,14,16(20)-octaen-13-one?
(17R,18S)-3,11,15,18-tetrahydroxy-17-methyl-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,14,16(20)-octaen-13-one has a molecular weight of 350.33 g/mol, XLogP of 3.37, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (17R,18S)-3,11,15,18-tetrahydroxy-17-methyl-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,14,16(20)-octaen-13-one is sourced from PubChem (CID 53260372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).