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

C20H32O5 — CID 162887726

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

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

(1S,2R,4S,5S,9R,10S,13S,14R,15R,16S)-2,15,16-trihydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-12-one (PubChem CID 162887726) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (1S,2R,4S,5S,9R,10S,13S,14R,15R,16S)-2,15,16-trihydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-12-one.

Molecular Properties

Compound Name(1S,2R,4S,5S,9R,10S,13S,14R,15R,16S)-2,15,16-trihydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-12-one
PubChem CID162887726
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(1S,2R,4S,5S,9R,10S,13S,14R,15R,16S)-2,15,16-trihydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-12-one
SMILESC[C@@H]1[C@@H]2C(=O)C[C@H]3[C@]4(C)CCC[C@](C)(CO)[C@H]4C[C@@H](O)[C@@]3([C@@H]1O)[C@H]2O
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/h10,12-17,21,23-25H,4-9H2,1-3H3/t10-,12-,13+,14-,15-,16-,17+,18-,19-,20+/m1/s1
InChIKeyYZTGEXBKZQSPCH-HSOSAUCUSA-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 (1S,2R,4S,5S,9R,10S,13S,14R,15R,16S)-2,15,16-trihydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-12-one with MolForge

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Related Compounds

2-hydroxy-5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-one
CID 162846451
2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 14563761
(1R,2S,4S,5S,9R,10S,13R,15S)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-2,15-diol
CID 101306818
(1S,2S,4S,5S,9R,10S,13R)-2-hydroxy-5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carbaldehyde
CID 163009393
(4aR,4bS,8S,8aR)-10-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
CID 121005456
(1S,2S,4S,5S,9R,10S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-ol
CID 162937376
(1R,4S,5S,9R,10S,11S,13S)-11-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one
CID 102348738
(3bR,5aR,6S,9aR,9bR)-1-hydroxy-6-(hydroxymethyl)-3b,6,9a-trimethyl-1,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][2]benzofuran-3-one
CID 10544718
(4R,4aS,6R,6aR,7S,10aR,11aR,11bR)-6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one
CID 124870872
(4R,4aS,6R,6aR,7S,10aR,11aR,11bS)-6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one
CID 124870874
4-[3-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one
CID 162945259
(1R,2R,4R,9R,10S,12S,13R,16R)-2,12,16-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 25195034

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5S,9R,10S,13S,14R,15R,16S)-2,15,16-trihydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-12-one?
The IUPAC name of (1S,2R,4S,5S,9R,10S,13S,14R,15R,16S)-2,15,16-trihydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-12-one (CID 162887726) is (1S,2R,4S,5S,9R,10S,13S,14R,15R,16S)-2,15,16-trihydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-12-one.
What is the SMILES notation for (1S,2R,4S,5S,9R,10S,13S,14R,15R,16S)-2,15,16-trihydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-12-one?
The canonical SMILES for (1S,2R,4S,5S,9R,10S,13S,14R,15R,16S)-2,15,16-trihydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-12-one is C[C@@H]1[C@@H]2C(=O)C[C@H]3[C@]4(C)CCC[C@](C)(CO)[C@H]4C[C@@H](O)[C@@]3([C@@H]1O)[C@H]2O.
What is the InChIKey of (1S,2R,4S,5S,9R,10S,13S,14R,15R,16S)-2,15,16-trihydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-12-one?
The InChIKey is YZTGEXBKZQSPCH-HSOSAUCUSA-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/h10,12-17,21,23-25H,4-9H2,1-3H3/t10-,12-,13+,14-,15-,16-,17+,18-,19-,20+/m1/s1.
What are the key properties of (1S,2R,4S,5S,9R,10S,13S,14R,15R,16S)-2,15,16-trihydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-12-one?
(1S,2R,4S,5S,9R,10S,13S,14R,15R,16S)-2,15,16-trihydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-12-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 (1S,2R,4S,5S,9R,10S,13S,14R,15R,16S)-2,15,16-trihydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-12-one is sourced from PubChem (CID 162887726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).