(1S,3R,4R,5R,9R)-4,5,11-trihydroxy-12-methoxypentacyclo[7.6.1.01,3.04,9.010,15]hexadeca-10(15),11,13-trien-7-one

C17H18O5 — CID 163533106

IUPAC(1S,3R,4R,5R,9R)-4,5,11-trihydroxy-12-methoxypentacyclo[7.6.1.01,3.04,9.010,15]hexadeca-10(15),11,13-trien-7-one
SMILESCOc1ccc2c(c1O)[C@@]13CC(=O)C[C@@H](O)[C@@]1(O)[C@@H]1C[C@@]21C3
InChIInChI=1S/C17H18O5/c1-22-10-3-2-9-13(14(10)20)16-5-8(18)4-12(19)17(16,21)11-6-15(9,11)7-16/h2-3,11-12,19-21H,4-7H2,1H3/t11-,12-,15-,16+,17+/m1/s1
InChIKeyDUQYXLFVFXQKQA-FBHBFLDISA-N
MW302.33 g/mol
LogP0.77
Rot. Bonds1

About (1S,3R,4R,5R,9R)-4,5,11-trihydroxy-12-methoxypentacyclo[7.6.1.01,3.04,9.010,15]hexadeca-10(15),11,13-trien-7-one

(1S,3R,4R,5R,9R)-4,5,11-trihydroxy-12-methoxypentacyclo[7.6.1.01,3.04,9.010,15]hexadeca-10(15),11,13-trien-7-one (PubChem CID 163533106) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is (1S,3R,4R,5R,9R)-4,5,11-trihydroxy-12-methoxypentacyclo[7.6.1.01,3.04,9.010,15]hexadeca-10(15),11,13-trien-7-one.

Molecular Properties

Compound Name(1S,3R,4R,5R,9R)-4,5,11-trihydroxy-12-methoxypentacyclo[7.6.1.01,3.04,9.010,15]hexadeca-10(15),11,13-trien-7-one
PubChem CID163533106
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name(1S,3R,4R,5R,9R)-4,5,11-trihydroxy-12-methoxypentacyclo[7.6.1.01,3.04,9.010,15]hexadeca-10(15),11,13-trien-7-one
SMILESCOc1ccc2c(c1O)[C@@]13CC(=O)C[C@@H](O)[C@@]1(O)[C@@H]1C[C@@]21C3
InChIInChI=1S/C17H18O5/c1-22-10-3-2-9-13(14(10)20)16-5-8(18)4-12(19)17(16,21)11-6-15(9,11)7-16/h2-3,11-12,19-21H,4-7H2,1H3/t11-,12-,15-,16+,17+/m1/s1
InChIKeyDUQYXLFVFXQKQA-FBHBFLDISA-N
XLogP0.77
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,3R,4R,5R,9R)-4,5,11-trihydroxy-12-methoxypentacyclo[7.6.1.01,3.04,9.010,15]hexadeca-10(15),11,13-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5R,9R)-4,5,11-trihydroxy-12-methoxypentacyclo[7.6.1.01,3.04,9.010,15]hexadeca-10(15),11,13-trien-7-one?
The IUPAC name of (1S,3R,4R,5R,9R)-4,5,11-trihydroxy-12-methoxypentacyclo[7.6.1.01,3.04,9.010,15]hexadeca-10(15),11,13-trien-7-one (CID 163533106) is (1S,3R,4R,5R,9R)-4,5,11-trihydroxy-12-methoxypentacyclo[7.6.1.01,3.04,9.010,15]hexadeca-10(15),11,13-trien-7-one.
What is the SMILES notation for (1S,3R,4R,5R,9R)-4,5,11-trihydroxy-12-methoxypentacyclo[7.6.1.01,3.04,9.010,15]hexadeca-10(15),11,13-trien-7-one?
The canonical SMILES for (1S,3R,4R,5R,9R)-4,5,11-trihydroxy-12-methoxypentacyclo[7.6.1.01,3.04,9.010,15]hexadeca-10(15),11,13-trien-7-one is COc1ccc2c(c1O)[C@@]13CC(=O)C[C@@H](O)[C@@]1(O)[C@@H]1C[C@@]21C3.
What is the InChIKey of (1S,3R,4R,5R,9R)-4,5,11-trihydroxy-12-methoxypentacyclo[7.6.1.01,3.04,9.010,15]hexadeca-10(15),11,13-trien-7-one?
The InChIKey is DUQYXLFVFXQKQA-FBHBFLDISA-N. The full InChI is InChI=1S/C17H18O5/c1-22-10-3-2-9-13(14(10)20)16-5-8(18)4-12(19)17(16,21)11-6-15(9,11)7-16/h2-3,11-12,19-21H,4-7H2,1H3/t11-,12-,15-,16+,17+/m1/s1.
What are the key properties of (1S,3R,4R,5R,9R)-4,5,11-trihydroxy-12-methoxypentacyclo[7.6.1.01,3.04,9.010,15]hexadeca-10(15),11,13-trien-7-one?
(1S,3R,4R,5R,9R)-4,5,11-trihydroxy-12-methoxypentacyclo[7.6.1.01,3.04,9.010,15]hexadeca-10(15),11,13-trien-7-one has a molecular weight of 302.33 g/mol, XLogP of 0.77, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5R,9R)-4,5,11-trihydroxy-12-methoxypentacyclo[7.6.1.01,3.04,9.010,15]hexadeca-10(15),11,13-trien-7-one is sourced from PubChem (CID 163533106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).