(1R,2R,4S,5S,9R,10S,12S,13R,14R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one

C20H32O5 — CID 14563764

IUPAC(1R,2R,4S,5S,9R,10S,12S,13R,14R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
SMILESC[C@H]1C(=O)[C@@]23[C@H](O)C[C@@H]4[C@@](C)(CO)CCC[C@@]4(C)[C@@H]2C[C@H](O)[C@@H]1[C@H]3O
InChIInChI=1S/C20H32O5/c1-10-15-11(22)7-13-19(3)6-4-5-18(2,9-21)12(19)8-14(23)20(13,16(10)24)17(15)25/h10-15,17,21-23,25H,4-9H2,1-3H3/t10-,11+,12-,13+,14-,15-,17-,18-,19-,20+/m1/s1
InChIKeyBBIRJDRLEZELFJ-OYQFRIPSSA-N
MW352.47 g/mol
LogP1.12
Rot. Bonds1

About (1R,2R,4S,5S,9R,10S,12S,13R,14R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one

(1R,2R,4S,5S,9R,10S,12S,13R,14R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one (PubChem CID 14563764) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (1R,2R,4S,5S,9R,10S,12S,13R,14R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one.

Molecular Properties

Compound Name(1R,2R,4S,5S,9R,10S,12S,13R,14R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
PubChem CID14563764
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(1R,2R,4S,5S,9R,10S,12S,13R,14R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
SMILESC[C@H]1C(=O)[C@@]23[C@H](O)C[C@@H]4[C@@](C)(CO)CCC[C@@]4(C)[C@@H]2C[C@H](O)[C@@H]1[C@H]3O
InChIInChI=1S/C20H32O5/c1-10-15-11(22)7-13-19(3)6-4-5-18(2,9-21)12(19)8-14(23)20(13,16(10)24)17(15)25/h10-15,17,21-23,25H,4-9H2,1-3H3/t10-,11+,12-,13+,14-,15-,17-,18-,19-,20+/m1/s1
InChIKeyBBIRJDRLEZELFJ-OYQFRIPSSA-N
XLogP1.12
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1R,2R,4S,5S,9R,10S,12S,13R,14R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one with MolForge

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Related Compounds

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[(3S,5R,8R,9R,10R,12R,13S,14R,17R)-3-hydroxy-17-methoxy-4,4,8,10,14-pentamethyl-15-oxo-1,2,3,5,6,7,9,11,12,13,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
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[(3S,5R,8R,9R,10R,12R,13S,14R,17R)-3,17-dihydroxy-4,4,8,10,14-pentamethyl-15-oxo-1,2,3,5,6,7,9,11,12,13,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
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(1R,2S,4S,5R,9S,10S,13R,14R)-2,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
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(6R)-2-methyl-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17S)-6,14,17-trihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one
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Tenuifolin M
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[(1R,2R,4S,5S,9R,10S,13S,14S,16R)-2,16-dihydroxy-14-(methoxymethyl)-5,9-dimethyl-11,15-dioxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
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[(1R,2R,4S,6S,9R,10S,13S,14S,16R)-14-(ethoxymethyl)-2,16-dihydroxy-5,5,9-trimethyl-11,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 76324560
[(1R,2R,4S,5S,9R,10S,13S,14R,16R)-2,16-dihydroxy-14-(methoxymethyl)-5,9-dimethyl-11,15-dioxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 76324561

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5S,9R,10S,12S,13R,14R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one?
The IUPAC name of (1R,2R,4S,5S,9R,10S,12S,13R,14R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one (CID 14563764) is (1R,2R,4S,5S,9R,10S,12S,13R,14R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one.
What is the SMILES notation for (1R,2R,4S,5S,9R,10S,12S,13R,14R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one?
The canonical SMILES for (1R,2R,4S,5S,9R,10S,12S,13R,14R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one is C[C@H]1C(=O)[C@@]23[C@H](O)C[C@@H]4[C@@](C)(CO)CCC[C@@]4(C)[C@@H]2C[C@H](O)[C@@H]1[C@H]3O.
What is the InChIKey of (1R,2R,4S,5S,9R,10S,12S,13R,14R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one?
The InChIKey is BBIRJDRLEZELFJ-OYQFRIPSSA-N. The full InChI is InChI=1S/C20H32O5/c1-10-15-11(22)7-13-19(3)6-4-5-18(2,9-21)12(19)8-14(23)20(13,16(10)24)17(15)25/h10-15,17,21-23,25H,4-9H2,1-3H3/t10-,11+,12-,13+,14-,15-,17-,18-,19-,20+/m1/s1.
What are the key properties of (1R,2R,4S,5S,9R,10S,12S,13R,14R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one?
(1R,2R,4S,5S,9R,10S,12S,13R,14R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one has a molecular weight of 352.47 g/mol, XLogP of 1.12, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S,9R,10S,12S,13R,14R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one is sourced from PubChem (CID 14563764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).