(1S,4S,5R,9R,13R,14R)-14-hydroxy-13-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid

C20H30O4 — CID 102101353

IUPAC(1S,4S,5R,9R,13R,14R)-14-hydroxy-13-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCC[C@@]2(C)C3=CC[C@]4(CO)C[C@@]3(CC[C@H]12)C[C@H]4O
InChIInChI=1S/C20H30O4/c1-17-6-3-7-18(2,16(23)24)13(17)4-8-19-10-15(22)20(11-19,12-21)9-5-14(17)19/h5,13,15,21-22H,3-4,6-12H2,1-2H3,(H,23,24)/t13-,15+,17+,18+,19+,20+/m0/s1
InChIKeyNBORPILRBDDONU-OYZDUHAOSA-N
MW334.46 g/mol
LogP3.13
Rot. Bonds2

About (1S,4S,5R,9R,13R,14R)-14-hydroxy-13-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid

(1S,4S,5R,9R,13R,14R)-14-hydroxy-13-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid (PubChem CID 102101353) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1S,4S,5R,9R,13R,14R)-14-hydroxy-13-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5R,9R,13R,14R)-14-hydroxy-13-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid
PubChem CID102101353
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1S,4S,5R,9R,13R,14R)-14-hydroxy-13-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCC[C@@]2(C)C3=CC[C@]4(CO)C[C@@]3(CC[C@H]12)C[C@H]4O
InChIInChI=1S/C20H30O4/c1-17-6-3-7-18(2,16(23)24)13(17)4-8-19-10-15(22)20(11-19,12-21)9-5-14(17)19/h5,13,15,21-22H,3-4,6-12H2,1-2H3,(H,23,24)/t13-,15+,17+,18+,19+,20+/m0/s1
InChIKeyNBORPILRBDDONU-OYZDUHAOSA-N
XLogP3.13
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,9R,13R,14R)-14-hydroxy-13-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid with MolForge

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Related Compounds

(1S,4S,5R,9R,13S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid
CID 23757063
(1S,4S,5R,9R,13R)-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid
CID 71718236
methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate
CID 56677954
(1R,4aR,8S,8aR)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 66641649
methyl (1S,4S,5R,9R,13S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadeca-10,14-diene-5-carboxylate
CID 73348781
(4aS,10aR)-7-(hydroxymethyl)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 516395
methyl (1R,4aR,7R,8aR,10aS)-7-(hydroxymethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 10639446
(1S,2'S,4'R,4aR,6R,8aR)-4'-ethenyl-2'-hydroxy-1,4',4a-trimethyl-5-oxospiro[2,3,4,7,8,8a-hexahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid
CID 95790406
(1S,4aR,7R,8aR,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 124604900
(5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropyl)-4,5,5a,7,8,9-hexahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid
CID 14807396
(3S,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol
CID 5319977
10,11,14-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 14610580

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,9R,13R,14R)-14-hydroxy-13-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid?
The IUPAC name of (1S,4S,5R,9R,13R,14R)-14-hydroxy-13-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid (CID 102101353) is (1S,4S,5R,9R,13R,14R)-14-hydroxy-13-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid.
What is the SMILES notation for (1S,4S,5R,9R,13R,14R)-14-hydroxy-13-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid?
The canonical SMILES for (1S,4S,5R,9R,13R,14R)-14-hydroxy-13-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid is C[C@@]1(C(=O)O)CCC[C@@]2(C)C3=CC[C@]4(CO)C[C@@]3(CC[C@H]12)C[C@H]4O.
What is the InChIKey of (1S,4S,5R,9R,13R,14R)-14-hydroxy-13-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid?
The InChIKey is NBORPILRBDDONU-OYZDUHAOSA-N. The full InChI is InChI=1S/C20H30O4/c1-17-6-3-7-18(2,16(23)24)13(17)4-8-19-10-15(22)20(11-19,12-21)9-5-14(17)19/h5,13,15,21-22H,3-4,6-12H2,1-2H3,(H,23,24)/t13-,15+,17+,18+,19+,20+/m0/s1.
What are the key properties of (1S,4S,5R,9R,13R,14R)-14-hydroxy-13-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid?
(1S,4S,5R,9R,13R,14R)-14-hydroxy-13-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid has a molecular weight of 334.46 g/mol, XLogP of 3.13, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,9R,13R,14R)-14-hydroxy-13-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid is sourced from PubChem (CID 102101353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).