(1R,5R,8S,9S,13S,14E)-8-hydroxy-14-hydroxyimino-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C20H31NO4 — CID 45101463

IUPAC(1R,5R,8S,9S,13S,14E)-8-hydroxy-14-hydroxyimino-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC[C@@]12CCC3[C@@](CCC4[C@@]3(C)[C@@H](O)CC[C@@]4(C)C(=O)O)(C/C1=N\O)C2
InChIInChI=1S/C20H31NO4/c1-17-7-4-13-19(3)12(18(2,16(23)24)8-6-15(19)22)5-9-20(13,11-17)10-14(17)21-25/h12-13,15,22,25H,4-11H2,1-3H3,(H,23,24)/b21-14+/t12?,13?,15-,17-,18+,19+,20-/m0/s1
InChIKeyNMDZQGWOEXGBIT-QKZKETCUSA-N
MW349.47 g/mol
LogP3.67
Rot. Bonds1

About (1R,5R,8S,9S,13S,14E)-8-hydroxy-14-hydroxyimino-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

(1R,5R,8S,9S,13S,14E)-8-hydroxy-14-hydroxyimino-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 45101463) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is (1R,5R,8S,9S,13S,14E)-8-hydroxy-14-hydroxyimino-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1R,5R,8S,9S,13S,14E)-8-hydroxy-14-hydroxyimino-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID45101463
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name(1R,5R,8S,9S,13S,14E)-8-hydroxy-14-hydroxyimino-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC[C@@]12CCC3[C@@](CCC4[C@@]3(C)[C@@H](O)CC[C@@]4(C)C(=O)O)(C/C1=N\O)C2
InChIInChI=1S/C20H31NO4/c1-17-7-4-13-19(3)12(18(2,16(23)24)8-6-15(19)22)5-9-20(13,11-17)10-14(17)21-25/h12-13,15,22,25H,4-11H2,1-3H3,(H,23,24)/b21-14+/t12?,13?,15-,17-,18+,19+,20-/m0/s1
InChIKeyNMDZQGWOEXGBIT-QKZKETCUSA-N
XLogP3.67
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,4S,5R,8S,9S,10R,13S,14E)-2,8-dihydroxy-14-hydroxyimino-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 46227083
8,14-dihydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-11-ene-5-carboxylic acid
CID 75221055
(1R,2S,4S,5R,8S,9S,10R,13R)-2,8-dihydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 56957900
(1S,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 118357138
(1R,4R,5R,8R,9S,10S,13S,14S)-8-hydroxy-14-methoxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-11-ene-5-carboxylic acid
CID 46907077
(1R,2S,4S,5R,8S,9S,10R,13R)-2,8-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 44606002
(1R,5R,9S,13S)-5-(2-hydroxyacetyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-one;(1R,5R,9S,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 167658545
5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-8-ol
CID 162968184
(1R,2S,5R,8S,9S,13R,14S)-2,8-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 51361439
(4S,5R,9S,10R,13R)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 146489671
2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 75633009
5,9-dimethyl-14-methylidene-13-propan-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 157411109

Frequently Asked Questions

What is the IUPAC name of (1R,5R,8S,9S,13S,14E)-8-hydroxy-14-hydroxyimino-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of (1R,5R,8S,9S,13S,14E)-8-hydroxy-14-hydroxyimino-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 45101463) is (1R,5R,8S,9S,13S,14E)-8-hydroxy-14-hydroxyimino-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for (1R,5R,8S,9S,13S,14E)-8-hydroxy-14-hydroxyimino-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for (1R,5R,8S,9S,13S,14E)-8-hydroxy-14-hydroxyimino-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C[C@@]12CCC3[C@@](CCC4[C@@]3(C)[C@@H](O)CC[C@@]4(C)C(=O)O)(C/C1=N\O)C2.
What is the InChIKey of (1R,5R,8S,9S,13S,14E)-8-hydroxy-14-hydroxyimino-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is NMDZQGWOEXGBIT-QKZKETCUSA-N. The full InChI is InChI=1S/C20H31NO4/c1-17-7-4-13-19(3)12(18(2,16(23)24)8-6-15(19)22)5-9-20(13,11-17)10-14(17)21-25/h12-13,15,22,25H,4-11H2,1-3H3,(H,23,24)/b21-14+/t12?,13?,15-,17-,18+,19+,20-/m0/s1.
What are the key properties of (1R,5R,8S,9S,13S,14E)-8-hydroxy-14-hydroxyimino-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
(1R,5R,8S,9S,13S,14E)-8-hydroxy-14-hydroxyimino-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 349.47 g/mol, XLogP of 3.67, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,8S,9S,13S,14E)-8-hydroxy-14-hydroxyimino-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 45101463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).