(1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

C29H43NO6 — CID 129031404

IUPAC(1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
SMILESC=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@]1(O)C3.CNC[C@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C20H30O3.C9H13NO3/c1-13-11-19-9-5-14-17(2,7-4-8-18(14,3)16(21)22)15(19)6-10-20(13,23)12-19;1-10-5-9(13)6-2-3-7(11)8(12)4-6/h14-15,23H,1,4-12H2,2-3H3,(H,21,22);2-4,9-13H,5H2,1H3/t14-,15-,17+,18+,19+,20-;9-/m00/s1
InChIKeyAPPCBDDJTKNDIP-MZGDFVRMSA-N
MW501.66 g/mol
LogP4.51
Rot. Bonds4

About (1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

(1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (PubChem CID 129031404) has the molecular formula C29H43NO6 and a molecular weight of 501.66 g/mol. Its IUPAC name is (1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name(1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
PubChem CID129031404
Molecular FormulaC29H43NO6
Molecular Weight501.66 g/mol
Exact Mass501.31
IUPAC Name(1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
SMILESC=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@]1(O)C3.CNC[C@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C20H30O3.C9H13NO3/c1-13-11-19-9-5-14-17(2,7-4-8-18(14,3)16(21)22)15(19)6-10-20(13,23)12-19;1-10-5-9(13)6-2-3-7(11)8(12)4-6/h14-15,23H,1,4-12H2,2-3H3,(H,21,22);2-4,9-13H,5H2,1H3/t14-,15-,17+,18+,19+,20-;9-/m00/s1
InChIKeyAPPCBDDJTKNDIP-MZGDFVRMSA-N
XLogP4.51
TPSA130.25 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.66
LogP ≤ 54.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol?
The IUPAC name of (1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (CID 129031404) is (1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol.
What is the SMILES notation for (1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol?
The canonical SMILES for (1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol is C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@]1(O)C3.CNC[C@H](O)c1ccc(O)c(O)c1.
What is the InChIKey of (1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol?
The InChIKey is APPCBDDJTKNDIP-MZGDFVRMSA-N. The full InChI is InChI=1S/C20H30O3.C9H13NO3/c1-13-11-19-9-5-14-17(2,7-4-8-18(14,3)16(21)22)15(19)6-10-20(13,23)12-19;1-10-5-9(13)6-2-3-7(11)8(12)4-6/h14-15,23H,1,4-12H2,2-3H3,(H,21,22);2-4,9-13H,5H2,1H3/t14-,15-,17+,18+,19+,20-;9-/m00/s1.
What are the key properties of (1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol?
(1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol has a molecular weight of 501.66 g/mol, XLogP of 4.51, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol is sourced from PubChem (CID 129031404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).