[(1R,3R,8S)-2,7,9,10,13-pentaacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-acetyloxy-3-(dimethylamino)-3-phenylpropanoate

C43H57NO14 — CID 22210047

IUPAC[(1R,3R,8S)-2,7,9,10,13-pentaacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-acetyloxy-3-(dimethylamino)-3-phenylpropanoate
SMILESC=C1C(OC(=O)C(OC(C)=O)C(c2ccccc2)N(C)C)CC(OC(C)=O)[C@@]2(C)C(OC(C)=O)C(OC(C)=O)C3=C(C)C(OC(C)=O)C[C@@H](C(OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C43H57NO14/c1-21-31(52-23(3)45)19-30-37(54-25(5)47)35-22(2)32(58-41(51)39(56-27(7)49)36(44(12)13)29-17-15-14-16-18-29)20-33(53-24(4)46)43(35,11)40(57-28(8)50)38(55-26(6)48)34(21)42(30,9)10/h14-18,30-33,35-40H,2,19-20H2,1,3-13H3/t30-,31?,32?,33?,35-,36?,37?,38?,39?,40?,43+/m0/s1
InChIKeyCVEPDRIMXHVKMP-RLVOKPPQSA-N
MW811.92 g/mol
LogP4.75
Rot. Bonds11

About [(1R,3R,8S)-2,7,9,10,13-pentaacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-acetyloxy-3-(dimethylamino)-3-phenylpropanoate

[(1R,3R,8S)-2,7,9,10,13-pentaacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-acetyloxy-3-(dimethylamino)-3-phenylpropanoate (PubChem CID 22210047) has the molecular formula C43H57NO14 and a molecular weight of 811.92 g/mol. Its IUPAC name is [(1R,3R,8S)-2,7,9,10,13-pentaacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-acetyloxy-3-(dimethylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name[(1R,3R,8S)-2,7,9,10,13-pentaacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-acetyloxy-3-(dimethylamino)-3-phenylpropanoate
PubChem CID22210047
Molecular FormulaC43H57NO14
Molecular Weight811.92 g/mol
Exact Mass811.38
IUPAC Name[(1R,3R,8S)-2,7,9,10,13-pentaacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-acetyloxy-3-(dimethylamino)-3-phenylpropanoate
SMILESC=C1C(OC(=O)C(OC(C)=O)C(c2ccccc2)N(C)C)CC(OC(C)=O)[C@@]2(C)C(OC(C)=O)C(OC(C)=O)C3=C(C)C(OC(C)=O)C[C@@H](C(OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C43H57NO14/c1-21-31(52-23(3)45)19-30-37(54-25(5)47)35-22(2)32(58-41(51)39(56-27(7)49)36(44(12)13)29-17-15-14-16-18-29)20-33(53-24(4)46)43(35,11)40(57-28(8)50)38(55-26(6)48)34(21)42(30,9)10/h14-18,30-33,35-40H,2,19-20H2,1,3-13H3/t30-,31?,32?,33?,35-,36?,37?,38?,39?,40?,43+/m0/s1
InChIKeyCVEPDRIMXHVKMP-RLVOKPPQSA-N
XLogP4.75
TPSA187.34 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.92
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,3R,8S)-2,7,9,10,13-pentaacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-acetyloxy-3-(dimethylamino)-3-phenylpropanoate with MolForge

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

Launch Full Analysis

Related Compounds

[(1S,3R,5S,7S,8S,9R,10R,13S)-9,10,13-triacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-3-(dimethylamino)-3-phenyl-2-prop-1-en-2-yloxypropanoate
CID 162835478
[(3R,5S,7S,8S,9R,10R,13S)-7,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-(dimethylamino)-3-phenylpropanoate
CID 5316326
[(1S,3R,5S,7S,8S,9R,13R,14R)-7,9,13,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3R)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate
CID 5316340
(2,7,9,10-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) (E)-3-phenylprop-2-enoate
CID 14466615
[(1S,3R,5S,7S,8S,9S,13R,14R)-7,9-diacetyloxy-13,14-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-10-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3R)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate
CID 162829640
(7,9-diacetyloxy-13,14-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-10-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate
CID 14446190
(2,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate
CID 78146447
[2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-(3-phenylprop-2-enoyloxy)-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-phenylprop-2-enoate
CID 75013033
[(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,10-diacetyloxy-5,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 10577146
[(1R,2R,3R,5S,7S,8S,9R,10S,11S)-2,7,9,10,13-pentaacetyloxy-11-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-12-enyl] (3S)-3-(dimethylamino)-3-phenylpropanoate
CID 162929972
(2,10,13-triacetyloxy-9-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-(methylamino)-3-phenylpropanoate
CID 85407801
[(1R,2R,3S,4R,5S,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (3R)-3-(dimethylamino)-3-phenylpropanoate
CID 11285620

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,8S)-2,7,9,10,13-pentaacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-acetyloxy-3-(dimethylamino)-3-phenylpropanoate?
The IUPAC name of [(1R,3R,8S)-2,7,9,10,13-pentaacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-acetyloxy-3-(dimethylamino)-3-phenylpropanoate (CID 22210047) is [(1R,3R,8S)-2,7,9,10,13-pentaacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-acetyloxy-3-(dimethylamino)-3-phenylpropanoate.
What is the SMILES notation for [(1R,3R,8S)-2,7,9,10,13-pentaacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-acetyloxy-3-(dimethylamino)-3-phenylpropanoate?
The canonical SMILES for [(1R,3R,8S)-2,7,9,10,13-pentaacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-acetyloxy-3-(dimethylamino)-3-phenylpropanoate is C=C1C(OC(=O)C(OC(C)=O)C(c2ccccc2)N(C)C)CC(OC(C)=O)[C@@]2(C)C(OC(C)=O)C(OC(C)=O)C3=C(C)C(OC(C)=O)C[C@@H](C(OC(C)=O)[C@H]12)C3(C)C.
What is the InChIKey of [(1R,3R,8S)-2,7,9,10,13-pentaacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-acetyloxy-3-(dimethylamino)-3-phenylpropanoate?
The InChIKey is CVEPDRIMXHVKMP-RLVOKPPQSA-N. The full InChI is InChI=1S/C43H57NO14/c1-21-31(52-23(3)45)19-30-37(54-25(5)47)35-22(2)32(58-41(51)39(56-27(7)49)36(44(12)13)29-17-15-14-16-18-29)20-33(53-24(4)46)43(35,11)40(57-28(8)50)38(55-26(6)48)34(21)42(30,9)10/h14-18,30-33,35-40H,2,19-20H2,1,3-13H3/t30-,31?,32?,33?,35-,36?,37?,38?,39?,40?,43+/m0/s1.
What are the key properties of [(1R,3R,8S)-2,7,9,10,13-pentaacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-acetyloxy-3-(dimethylamino)-3-phenylpropanoate?
[(1R,3R,8S)-2,7,9,10,13-pentaacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-acetyloxy-3-(dimethylamino)-3-phenylpropanoate has a molecular weight of 811.92 g/mol, XLogP of 4.75, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,8S)-2,7,9,10,13-pentaacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-acetyloxy-3-(dimethylamino)-3-phenylpropanoate is sourced from PubChem (CID 22210047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).