(1R,2S,5R,8R,9S,10S,11R,13R)-13-hydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid

C20H26O4 — CID 162890216

IUPAC(1R,2S,5R,8R,9S,10S,11R,13R)-13-hydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
SMILESC=C1C[C@]23C[C@H]1CC[C@H]2[C@]12CC(=O)[C@](C)(C[C@H](O)C1)[C@H]2[C@@H]3C(=O)O
InChIInChI=1S/C20H26O4/c1-10-5-19-6-11(10)3-4-13(19)20-8-12(21)7-18(2,14(22)9-20)16(20)15(19)17(23)24/h11-13,15-16,21H,1,3-9H2,2H3,(H,23,24)/t11-,12+,13-,15-,16-,18+,19+,20-/m1/s1
InChIKeyYDRPJJOHGMOAKP-OJJROGHBSA-N
MW330.42 g/mol
LogP2.80
Rot. Bonds1

About (1R,2S,5R,8R,9S,10S,11R,13R)-13-hydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid

(1R,2S,5R,8R,9S,10S,11R,13R)-13-hydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid (PubChem CID 162890216) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (1R,2S,5R,8R,9S,10S,11R,13R)-13-hydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5R,8R,9S,10S,11R,13R)-13-hydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
PubChem CID162890216
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(1R,2S,5R,8R,9S,10S,11R,13R)-13-hydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
SMILESC=C1C[C@]23C[C@H]1CC[C@H]2[C@]12CC(=O)[C@](C)(C[C@H](O)C1)[C@H]2[C@@H]3C(=O)O
InChIInChI=1S/C20H26O4/c1-10-5-19-6-11(10)3-4-13(19)20-8-12(21)7-18(2,14(22)9-20)16(20)15(19)17(23)24/h11-13,15-16,21H,1,3-9H2,2H3,(H,23,24)/t11-,12+,13-,15-,16-,18+,19+,20-/m1/s1
InChIKeyYDRPJJOHGMOAKP-OJJROGHBSA-N
XLogP2.80
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,8R,9S,10S,11R,13R)-13-hydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid?
The IUPAC name of (1R,2S,5R,8R,9S,10S,11R,13R)-13-hydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid (CID 162890216) is (1R,2S,5R,8R,9S,10S,11R,13R)-13-hydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid.
What is the SMILES notation for (1R,2S,5R,8R,9S,10S,11R,13R)-13-hydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid?
The canonical SMILES for (1R,2S,5R,8R,9S,10S,11R,13R)-13-hydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid is C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12CC(=O)[C@](C)(C[C@H](O)C1)[C@H]2[C@@H]3C(=O)O.
What is the InChIKey of (1R,2S,5R,8R,9S,10S,11R,13R)-13-hydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid?
The InChIKey is YDRPJJOHGMOAKP-OJJROGHBSA-N. The full InChI is InChI=1S/C20H26O4/c1-10-5-19-6-11(10)3-4-13(19)20-8-12(21)7-18(2,14(22)9-20)16(20)15(19)17(23)24/h11-13,15-16,21H,1,3-9H2,2H3,(H,23,24)/t11-,12+,13-,15-,16-,18+,19+,20-/m1/s1.
What are the key properties of (1R,2S,5R,8R,9S,10S,11R,13R)-13-hydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid?
(1R,2S,5R,8R,9S,10S,11R,13R)-13-hydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid has a molecular weight of 330.42 g/mol, XLogP of 2.80, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,8R,9S,10S,11R,13R)-13-hydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid is sourced from PubChem (CID 162890216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).