(1S,3R,4S,5R,9R,10R,13S)-3,10-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C20H28O5 — CID 102004617

IUPAC(1S,3R,4S,5R,9R,10R,13S)-3,10-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1C(=O)[C@]23C[C@@H]1CC[C@@]2(O)[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@H](O)C3
InChIInChI=1S/C20H28O5/c1-11-12-5-8-20(25)18(3)7-4-6-17(2,16(23)24)14(18)13(21)10-19(20,9-12)15(11)22/h12-14,21,25H,1,4-10H2,2-3H3,(H,23,24)/t12-,13+,14+,17+,18+,19+,20+/m0/s1
InChIKeyUTVJJCFYCUPKOU-OHBBHMHRSA-N
MW348.44 g/mol
LogP2.30
Rot. Bonds1

About (1S,3R,4S,5R,9R,10R,13S)-3,10-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

(1S,3R,4S,5R,9R,10R,13S)-3,10-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 102004617) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (1S,3R,4S,5R,9R,10R,13S)-3,10-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,4S,5R,9R,10R,13S)-3,10-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID102004617
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(1S,3R,4S,5R,9R,10R,13S)-3,10-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1C(=O)[C@]23C[C@@H]1CC[C@@]2(O)[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@H](O)C3
InChIInChI=1S/C20H28O5/c1-11-12-5-8-20(25)18(3)7-4-6-17(2,16(23)24)14(18)13(21)10-19(20,9-12)15(11)22/h12-14,21,25H,1,4-10H2,2-3H3,(H,23,24)/t12-,13+,14+,17+,18+,19+,20+/m0/s1
InChIKeyUTVJJCFYCUPKOU-OHBBHMHRSA-N
XLogP2.30
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,3R,4S,5R,9R,10R,13S)-3,10-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,5R,9R,10R,13S)-3,10-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of (1S,3R,4S,5R,9R,10R,13S)-3,10-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 102004617) is (1S,3R,4S,5R,9R,10R,13S)-3,10-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for (1S,3R,4S,5R,9R,10R,13S)-3,10-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for (1S,3R,4S,5R,9R,10R,13S)-3,10-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C=C1C(=O)[C@]23C[C@@H]1CC[C@@]2(O)[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@H](O)C3.
What is the InChIKey of (1S,3R,4S,5R,9R,10R,13S)-3,10-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is UTVJJCFYCUPKOU-OHBBHMHRSA-N. The full InChI is InChI=1S/C20H28O5/c1-11-12-5-8-20(25)18(3)7-4-6-17(2,16(23)24)14(18)13(21)10-19(20,9-12)15(11)22/h12-14,21,25H,1,4-10H2,2-3H3,(H,23,24)/t12-,13+,14+,17+,18+,19+,20+/m0/s1.
What are the key properties of (1S,3R,4S,5R,9R,10R,13S)-3,10-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
(1S,3R,4S,5R,9R,10R,13S)-3,10-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 348.44 g/mol, XLogP of 2.30, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,5R,9R,10R,13S)-3,10-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 102004617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).