[(1R,2S,4S,9S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,12,16,19,19-hexamethyl-11-oxo-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-18-yl] 2-(methylamino)benzoate

C31H39NO9 — CID 118922992

IUPAC[(1R,2S,4S,9S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,12,16,19,19-hexamethyl-11-oxo-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-18-yl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)O[C@@]12[C@H](O)[C@@H](C)[C@@]3(O)[C@H]([C@@H]1C2(C)C)[C@@H]1O[C@@]12COC(C)(C)O[C@H]2[C@]1(O)C(=O)C(C)=C[C@H]13
InChIInChI=1S/C31H39NO9/c1-14-12-18-29(36)15(2)22(34)31(40-24(35)16-10-8-9-11-17(16)32-7)20(26(31,3)4)19(29)23-28(39-23)13-38-27(5,6)41-25(28)30(18,37)21(14)33/h8-12,15,18-20,22-23,25,32,34,36-37H,13H2,1-7H3/t15-,18+,19-,20-,22-,23+,25-,28+,29+,30-,31-/m1/s1
InChIKeyKJNKEBILXBJSBL-LYZSBMMRSA-N
MW569.65 g/mol
LogP1.82
Rot. Bonds3

About [(1R,2S,4S,9S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,12,16,19,19-hexamethyl-11-oxo-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-18-yl] 2-(methylamino)benzoate

[(1R,2S,4S,9S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,12,16,19,19-hexamethyl-11-oxo-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-18-yl] 2-(methylamino)benzoate (PubChem CID 118922992) has the molecular formula C31H39NO9 and a molecular weight of 569.65 g/mol. Its IUPAC name is [(1R,2S,4S,9S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,12,16,19,19-hexamethyl-11-oxo-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-18-yl] 2-(methylamino)benzoate.

Molecular Properties

Compound Name[(1R,2S,4S,9S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,12,16,19,19-hexamethyl-11-oxo-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-18-yl] 2-(methylamino)benzoate
PubChem CID118922992
Molecular FormulaC31H39NO9
Molecular Weight569.65 g/mol
Exact Mass569.26
IUPAC Name[(1R,2S,4S,9S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,12,16,19,19-hexamethyl-11-oxo-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-18-yl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)O[C@@]12[C@H](O)[C@@H](C)[C@@]3(O)[C@H]([C@@H]1C2(C)C)[C@@H]1O[C@@]12COC(C)(C)O[C@H]2[C@]1(O)C(=O)C(C)=C[C@H]13
InChIInChI=1S/C31H39NO9/c1-14-12-18-29(36)15(2)22(34)31(40-24(35)16-10-8-9-11-17(16)32-7)20(26(31,3)4)19(29)23-28(39-23)13-38-27(5,6)41-25(28)30(18,37)21(14)33/h8-12,15,18-20,22-23,25,32,34,36-37H,13H2,1-7H3/t15-,18+,19-,20-,22-,23+,25-,28+,29+,30-,31-/m1/s1
InChIKeyKJNKEBILXBJSBL-LYZSBMMRSA-N
XLogP1.82
TPSA147.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.65
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2S,4S,9S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,12,16,19,19-hexamethyl-11-oxo-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-18-yl] 2-(methylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,9S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,12,16,19,19-hexamethyl-11-oxo-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-18-yl] 2-(methylamino)benzoate?
The IUPAC name of [(1R,2S,4S,9S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,12,16,19,19-hexamethyl-11-oxo-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-18-yl] 2-(methylamino)benzoate (CID 118922992) is [(1R,2S,4S,9S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,12,16,19,19-hexamethyl-11-oxo-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-18-yl] 2-(methylamino)benzoate.
What is the SMILES notation for [(1R,2S,4S,9S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,12,16,19,19-hexamethyl-11-oxo-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-18-yl] 2-(methylamino)benzoate?
The canonical SMILES for [(1R,2S,4S,9S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,12,16,19,19-hexamethyl-11-oxo-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-18-yl] 2-(methylamino)benzoate is CNc1ccccc1C(=O)O[C@@]12[C@H](O)[C@@H](C)[C@@]3(O)[C@H]([C@@H]1C2(C)C)[C@@H]1O[C@@]12COC(C)(C)O[C@H]2[C@]1(O)C(=O)C(C)=C[C@H]13.
What is the InChIKey of [(1R,2S,4S,9S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,12,16,19,19-hexamethyl-11-oxo-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-18-yl] 2-(methylamino)benzoate?
The InChIKey is KJNKEBILXBJSBL-LYZSBMMRSA-N. The full InChI is InChI=1S/C31H39NO9/c1-14-12-18-29(36)15(2)22(34)31(40-24(35)16-10-8-9-11-17(16)32-7)20(26(31,3)4)19(29)23-28(39-23)13-38-27(5,6)41-25(28)30(18,37)21(14)33/h8-12,15,18-20,22-23,25,32,34,36-37H,13H2,1-7H3/t15-,18+,19-,20-,22-,23+,25-,28+,29+,30-,31-/m1/s1.
What are the key properties of [(1R,2S,4S,9S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,12,16,19,19-hexamethyl-11-oxo-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-18-yl] 2-(methylamino)benzoate?
[(1R,2S,4S,9S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,12,16,19,19-hexamethyl-11-oxo-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-18-yl] 2-(methylamino)benzoate has a molecular weight of 569.65 g/mol, XLogP of 1.82, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,9S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,12,16,19,19-hexamethyl-11-oxo-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-18-yl] 2-(methylamino)benzoate is sourced from PubChem (CID 118922992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).