(1R,4S,5R,9R,10S,11S,13R,15R)-11-[4-(dimethylamino)benzoyl]oxy-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C29H39NO5 — CID 73345972

IUPAC(1R,4S,5R,9R,10S,11S,13R,15R)-11-[4-(dimethylamino)benzoyl]oxy-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1[C@H]2C[C@H](OC(=O)c3ccc(N(C)C)cc3)[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@]3(C2)[C@@H]1O
InChIInChI=1S/C29H39NO5/c1-17-19-15-21(35-25(32)18-7-9-20(10-8-18)30(4)5)23-27(2)12-6-13-28(3,26(33)34)22(27)11-14-29(23,16-19)24(17)31/h7-10,19,21-24,31H,1,6,11-16H2,2-5H3,(H,33,34)/t19-,21-,22-,23-,24+,27+,28+,29+/m0/s1
InChIKeySTAWOZDMIHPZOK-JJGAUIDSSA-N
MW481.63 g/mol
LogP4.91
Rot. Bonds4

About (1R,4S,5R,9R,10S,11S,13R,15R)-11-[4-(dimethylamino)benzoyl]oxy-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

(1R,4S,5R,9R,10S,11S,13R,15R)-11-[4-(dimethylamino)benzoyl]oxy-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 73345972) has the molecular formula C29H39NO5 and a molecular weight of 481.63 g/mol. Its IUPAC name is (1R,4S,5R,9R,10S,11S,13R,15R)-11-[4-(dimethylamino)benzoyl]oxy-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1R,4S,5R,9R,10S,11S,13R,15R)-11-[4-(dimethylamino)benzoyl]oxy-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID73345972
Molecular FormulaC29H39NO5
Molecular Weight481.63 g/mol
Exact Mass481.28
IUPAC Name(1R,4S,5R,9R,10S,11S,13R,15R)-11-[4-(dimethylamino)benzoyl]oxy-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1[C@H]2C[C@H](OC(=O)c3ccc(N(C)C)cc3)[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@]3(C2)[C@@H]1O
InChIInChI=1S/C29H39NO5/c1-17-19-15-21(35-25(32)18-7-9-20(10-8-18)30(4)5)23-27(2)12-6-13-28(3,26(33)34)22(27)11-14-29(23,16-19)24(17)31/h7-10,19,21-24,31H,1,6,11-16H2,2-5H3,(H,33,34)/t19-,21-,22-,23-,24+,27+,28+,29+/m0/s1
InChIKeySTAWOZDMIHPZOK-JJGAUIDSSA-N
XLogP4.91
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.63
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,4S,5R,9R,10S,11S,13R,15R)-11-[4-(dimethylamino)benzoyl]oxy-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,9R,10S,11S,13R,15R)-11-[4-(dimethylamino)benzoyl]oxy-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of (1R,4S,5R,9R,10S,11S,13R,15R)-11-[4-(dimethylamino)benzoyl]oxy-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 73345972) is (1R,4S,5R,9R,10S,11S,13R,15R)-11-[4-(dimethylamino)benzoyl]oxy-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for (1R,4S,5R,9R,10S,11S,13R,15R)-11-[4-(dimethylamino)benzoyl]oxy-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for (1R,4S,5R,9R,10S,11S,13R,15R)-11-[4-(dimethylamino)benzoyl]oxy-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C=C1[C@H]2C[C@H](OC(=O)c3ccc(N(C)C)cc3)[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@]3(C2)[C@@H]1O.
What is the InChIKey of (1R,4S,5R,9R,10S,11S,13R,15R)-11-[4-(dimethylamino)benzoyl]oxy-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is STAWOZDMIHPZOK-JJGAUIDSSA-N. The full InChI is InChI=1S/C29H39NO5/c1-17-19-15-21(35-25(32)18-7-9-20(10-8-18)30(4)5)23-27(2)12-6-13-28(3,26(33)34)22(27)11-14-29(23,16-19)24(17)31/h7-10,19,21-24,31H,1,6,11-16H2,2-5H3,(H,33,34)/t19-,21-,22-,23-,24+,27+,28+,29+/m0/s1.
What are the key properties of (1R,4S,5R,9R,10S,11S,13R,15R)-11-[4-(dimethylamino)benzoyl]oxy-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
(1R,4S,5R,9R,10S,11S,13R,15R)-11-[4-(dimethylamino)benzoyl]oxy-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 481.63 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,9R,10S,11S,13R,15R)-11-[4-(dimethylamino)benzoyl]oxy-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 73345972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).