[(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] heptanoate

C24H35NO7 — CID 10275637

IUPAC[(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] heptanoate
SMILESCCCCCCC(=O)O[C@@H]1[C@@H](N(C)C)C2=C[C@@H](OC2=O)[C@@H]2C(C)C(=O)O[C@H]2C[C@]2(C)O[C@@H]12
InChIInChI=1S/C24H35NO7/c1-6-7-8-9-10-17(26)31-20-19(25(4)5)14-11-15(29-23(14)28)18-13(2)22(27)30-16(18)12-24(3)21(20)32-24/h11,13,15-16,18-21H,6-10,12H2,1-5H3/t13?,15-,16+,18+,19+,20-,21+,24+/m1/s1
InChIKeyNURAEYYRLCNYRK-BWJQZDGISA-N
MW449.54 g/mol
LogP2.39
Rot. Bonds7

About [(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] heptanoate

[(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] heptanoate (PubChem CID 10275637) has the molecular formula C24H35NO7 and a molecular weight of 449.54 g/mol. Its IUPAC name is [(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] heptanoate.

Molecular Properties

Compound Name[(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] heptanoate
PubChem CID10275637
Molecular FormulaC24H35NO7
Molecular Weight449.54 g/mol
Exact Mass449.24
IUPAC Name[(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] heptanoate
SMILESCCCCCCC(=O)O[C@@H]1[C@@H](N(C)C)C2=C[C@@H](OC2=O)[C@@H]2C(C)C(=O)O[C@H]2C[C@]2(C)O[C@@H]12
InChIInChI=1S/C24H35NO7/c1-6-7-8-9-10-17(26)31-20-19(25(4)5)14-11-15(29-23(14)28)18-13(2)22(27)30-16(18)12-24(3)21(20)32-24/h11,13,15-16,18-21H,6-10,12H2,1-5H3/t13?,15-,16+,18+,19+,20-,21+,24+/m1/s1
InChIKeyNURAEYYRLCNYRK-BWJQZDGISA-N
XLogP2.39
TPSA94.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] heptanoate 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,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] heptanoate?
The IUPAC name of [(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] heptanoate (CID 10275637) is [(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] heptanoate.
What is the SMILES notation for [(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] heptanoate?
The canonical SMILES for [(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] heptanoate is CCCCCCC(=O)O[C@@H]1[C@@H](N(C)C)C2=C[C@@H](OC2=O)[C@@H]2C(C)C(=O)O[C@H]2C[C@]2(C)O[C@@H]12.
What is the InChIKey of [(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] heptanoate?
The InChIKey is NURAEYYRLCNYRK-BWJQZDGISA-N. The full InChI is InChI=1S/C24H35NO7/c1-6-7-8-9-10-17(26)31-20-19(25(4)5)14-11-15(29-23(14)28)18-13(2)22(27)30-16(18)12-24(3)21(20)32-24/h11,13,15-16,18-21H,6-10,12H2,1-5H3/t13?,15-,16+,18+,19+,20-,21+,24+/m1/s1.
What are the key properties of [(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] heptanoate?
[(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] heptanoate has a molecular weight of 449.54 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] heptanoate is sourced from PubChem (CID 10275637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).