(1S,4S,5R,9R,10R,11S,13R,14R,16S)-10,16-dihydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid

C20H30O5 — CID 25077176

IUPAC(1S,4S,5R,9R,10R,11S,13R,14R,16S)-10,16-dihydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid
SMILESC[C@@]12O[C@H]3C[C@H]1C[C@@]1(CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]4(C)[C@]31O)[C@@H]2O
InChIInChI=1S/C20H30O5/c1-16(15(22)23)6-4-7-17(2)12(16)5-8-19-10-11-9-13(20(17,19)24)25-18(11,3)14(19)21/h11-14,21,24H,4-10H2,1-3H3,(H,22,23)/t11-,12+,13-,14+,16+,17+,18+,19-,20+/m0/s1
InChIKeySGRXKDSYPFTIOV-UQCVVEJQSA-N
MW350.46 g/mol
LogP2.34
Rot. Bonds1

About (1S,4S,5R,9R,10R,11S,13R,14R,16S)-10,16-dihydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid

(1S,4S,5R,9R,10R,11S,13R,14R,16S)-10,16-dihydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid (PubChem CID 25077176) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (1S,4S,5R,9R,10R,11S,13R,14R,16S)-10,16-dihydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5R,9R,10R,11S,13R,14R,16S)-10,16-dihydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid
PubChem CID25077176
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(1S,4S,5R,9R,10R,11S,13R,14R,16S)-10,16-dihydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid
SMILESC[C@@]12O[C@H]3C[C@H]1C[C@@]1(CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]4(C)[C@]31O)[C@@H]2O
InChIInChI=1S/C20H30O5/c1-16(15(22)23)6-4-7-17(2)12(16)5-8-19-10-11-9-13(20(17,19)24)25-18(11,3)14(19)21/h11-14,21,24H,4-10H2,1-3H3,(H,22,23)/t11-,12+,13-,14+,16+,17+,18+,19-,20+/m0/s1
InChIKeySGRXKDSYPFTIOV-UQCVVEJQSA-N
XLogP2.34
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,4S,5R,9R,10R,11S,13R,14R,16S)-10,16-dihydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid with MolForge

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Related Compounds

(1R,4S,5R,9R,10S,11S,13R,14R,16S)-16-hydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid
CID 102004619
10,11,14-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 14610580
11-hydroxy-2,6-dimethyl-12-propan-2-yl-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid
CID 163028251
10,12-dihydroxy-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 75986211
(1bR,3aR,4R,7aS,9S,9aS)-1b,9-dihydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,2,3,3a,5,6,7,7b,8,9-decahydrophenanthro[1,2-b]oxirene-4-carboxylic acid
CID 134975173
(1R,4aS,4bR,6S,8aS,10aR)-4b-hydroxy-1,4a,6-trimethyl-9-oxo-2,3,4,5,6,7,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 101351136
5,9,13-trimethyl-16-oxopentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 73210181
(1S,4S,5S,9S,10R,12R,13R)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 21123975
(5R,9S,12S,13S)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 3010317
13-(hydroxymethyl)-5,9-dimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 75221052
(1R,4S,5R,9S,10S,13R,14R,15S)-15-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162895179
6,10-dimethyl-14-propan-2-yl-2,15-dioxapentacyclo[9.5.0.01,3.05,10.014,16]hexadecane-6-carboxylic acid
CID 78297548

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,9R,10R,11S,13R,14R,16S)-10,16-dihydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid?
The IUPAC name of (1S,4S,5R,9R,10R,11S,13R,14R,16S)-10,16-dihydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid (CID 25077176) is (1S,4S,5R,9R,10R,11S,13R,14R,16S)-10,16-dihydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid.
What is the SMILES notation for (1S,4S,5R,9R,10R,11S,13R,14R,16S)-10,16-dihydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid?
The canonical SMILES for (1S,4S,5R,9R,10R,11S,13R,14R,16S)-10,16-dihydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid is C[C@@]12O[C@H]3C[C@H]1C[C@@]1(CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]4(C)[C@]31O)[C@@H]2O.
What is the InChIKey of (1S,4S,5R,9R,10R,11S,13R,14R,16S)-10,16-dihydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid?
The InChIKey is SGRXKDSYPFTIOV-UQCVVEJQSA-N. The full InChI is InChI=1S/C20H30O5/c1-16(15(22)23)6-4-7-17(2)12(16)5-8-19-10-11-9-13(20(17,19)24)25-18(11,3)14(19)21/h11-14,21,24H,4-10H2,1-3H3,(H,22,23)/t11-,12+,13-,14+,16+,17+,18+,19-,20+/m0/s1.
What are the key properties of (1S,4S,5R,9R,10R,11S,13R,14R,16S)-10,16-dihydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid?
(1S,4S,5R,9R,10R,11S,13R,14R,16S)-10,16-dihydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid has a molecular weight of 350.46 g/mol, XLogP of 2.34, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,9R,10R,11S,13R,14R,16S)-10,16-dihydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid is sourced from PubChem (CID 25077176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).