(1R,2R,4R,5S,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one

C20H30O5 — CID 10066480

IUPAC(1R,2R,4R,5S,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
SMILESC=C1C(=O)[C@@]23[C@H](O)C[C@@H]4[C@@](C)(CO)CC[C@H](O)[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3O
InChIInChI=1S/C20H30O5/c1-10-11-4-5-12-19(3)13(18(2,9-21)7-6-14(19)22)8-15(23)20(12,16(10)24)17(11)25/h11-15,17,21-23,25H,1,4-9H2,2-3H3/t11-,12-,13+,14-,15+,17+,18+,19-,20-/m0/s1
InChIKeyNQABJFRJEKCYEC-GFPDKIFBSA-N
MW350.46 g/mol
LogP1.04
Rot. Bonds1

About (1R,2R,4R,5S,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one

(1R,2R,4R,5S,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one (PubChem CID 10066480) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (1R,2R,4R,5S,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one.

Molecular Properties

Compound Name(1R,2R,4R,5S,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
PubChem CID10066480
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(1R,2R,4R,5S,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
SMILESC=C1C(=O)[C@@]23[C@H](O)C[C@@H]4[C@@](C)(CO)CC[C@H](O)[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3O
InChIInChI=1S/C20H30O5/c1-10-11-4-5-12-19(3)13(18(2,9-21)7-6-14(19)22)8-15(23)20(12,16(10)24)17(11)25/h11-15,17,21-23,25H,1,4-9H2,2-3H3/t11-,12-,13+,14-,15+,17+,18+,19-,20-/m0/s1
InChIKeyNQABJFRJEKCYEC-GFPDKIFBSA-N
XLogP1.04
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,4R,5S,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one with MolForge

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Related Compounds

(1R,2R,4R,8S,9S,10S,13R,16S)-2,8,16-trihydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 125040620
(1R,2R,4S,6S,9R,10S,13S,16R)-2,6,16-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 45271567
2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 14563761
[(1R,2R,4S,5S,9R,10R,13S,16R)-2,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 162867957
[(1R,2R,5S,9S,13S,16R)-2,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 10067215
5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-8-ol
CID 162968184
2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 75633009
(1R,2R,4S,12R,13S,16S,19R)-8-amino-2,19-dihydroxy-5,5,12-trimethyl-17-methylidene-9-thia-7-azapentacyclo[14.2.1.01,13.04,12.06,10]nonadeca-6(10),7-dien-18-one
CID 176878015
[(1S,2S,5S,8R,9S,10S,11R,12R,15R,18R)-9,10,15,18-tetrahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
CID 91895323
(1S,2S,5S,8S,9R,11R,15S,16S,18R)-15,18-dihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 102371731
2,11,12,16-tetrahydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 75220966
(1S,2S,9R,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 44891247

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5S,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one?
The IUPAC name of (1R,2R,4R,5S,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one (CID 10066480) is (1R,2R,4R,5S,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one.
What is the SMILES notation for (1R,2R,4R,5S,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one?
The canonical SMILES for (1R,2R,4R,5S,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one is C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4[C@@](C)(CO)CC[C@H](O)[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3O.
What is the InChIKey of (1R,2R,4R,5S,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one?
The InChIKey is NQABJFRJEKCYEC-GFPDKIFBSA-N. The full InChI is InChI=1S/C20H30O5/c1-10-11-4-5-12-19(3)13(18(2,9-21)7-6-14(19)22)8-15(23)20(12,16(10)24)17(11)25/h11-15,17,21-23,25H,1,4-9H2,2-3H3/t11-,12-,13+,14-,15+,17+,18+,19-,20-/m0/s1.
What are the key properties of (1R,2R,4R,5S,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one?
(1R,2R,4R,5S,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one has a molecular weight of 350.46 g/mol, XLogP of 1.04, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5S,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one is sourced from PubChem (CID 10066480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).