actinium;[(2S,10S)-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-9-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C44H63AcNO17 — CID 59971293

IUPACactinium;[(2S,10S)-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-9-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESC=C(COC1OC(CO)C(O)C(O)C1O)OC1CC2OCC2(O)C2[C@H](C)C3(O)CC(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C(C(O)C(=O)[C@]12C)C3(C)C.[Ac]
InChIInChI=1S/C44H63NO17.Ac/c1-20(18-57-38-34(51)33(50)30(47)25(17-46)61-38)59-26-15-27-43(55,19-58-27)35-22(3)44(56)16-24(21(2)28(41(44,7)8)31(48)36(52)42(26,35)9)60-37(53)32(49)29(23-13-11-10-12-14-23)45-39(54)62-40(4,5)6;/h10-14,22,24-27,29-35,38,46-51,55-56H,1,15-19H2,2-9H3,(H,45,54);/t22-,24?,25?,26?,27?,29?,30?,31?,32?,33?,34?,35?,38?,42+,43?,44?;/m0./s1
InChIKeyOHCHAKGMLZXTQD-RNLDOMKLSA-N
MW1104.98 g/mol
LogP0.45
Rot. Bonds11

About actinium;[(2S,10S)-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-9-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

actinium;[(2S,10S)-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-9-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 59971293) has the molecular formula C44H63AcNO17 and a molecular weight of 1104.98 g/mol. Its IUPAC name is actinium;[(2S,10S)-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-9-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nameactinium;[(2S,10S)-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-9-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
PubChem CID59971293
Molecular FormulaC44H63AcNO17
Molecular Weight1104.98 g/mol
Exact Mass1104.44
IUPAC Nameactinium;[(2S,10S)-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-9-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESC=C(COC1OC(CO)C(O)C(O)C1O)OC1CC2OCC2(O)C2[C@H](C)C3(O)CC(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C(C(O)C(=O)[C@]12C)C3(C)C.[Ac]
InChIInChI=1S/C44H63NO17.Ac/c1-20(18-57-38-34(51)33(50)30(47)25(17-46)61-38)59-26-15-27-43(55,19-58-27)35-22(3)44(56)16-24(21(2)28(41(44,7)8)31(48)36(52)42(26,35)9)60-37(53)32(49)29(23-13-11-10-12-14-23)45-39(54)62-40(4,5)6;/h10-14,22,24-27,29-35,38,46-51,55-56H,1,15-19H2,2-9H3,(H,45,54);/t22-,24?,25?,26?,27?,29?,30?,31?,32?,33?,34?,35?,38?,42+,43?,44?;/m0./s1
InChIKeyOHCHAKGMLZXTQD-RNLDOMKLSA-N
XLogP0.45
TPSA280.46 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001104.98
LogP ≤ 50.45
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze actinium;[(2S,10S)-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-9-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate with MolForge

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Related Compounds

[(2S,10S)-9-[2-[4,5-dihydroxy-3,6-bis(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 59971296
actinium;[(2S,10S)-1,4,9-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 59971267
actinium;[(10S)-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-9-(methylsulfanylmethoxy)-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 59911508
actinium;(1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl) 2-hydroxy-3-[(4-methyl-4-nitroso-2,3-dioxopentyl)amino]-3-phenylpropanoate
CID 18710756
CID 160843525
CID 160843525
[(2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,12-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-9-(5-methyl-4-oxohexanoyl)oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 176855852
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-4-prop-1-en-2-yloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 58040504
actinium;(1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl) 2-hydroxy-3-phenylbutanoate
CID 20673501
[(4S,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-phenylbutanoate
CID 161152748
[(1S,2S,3R,4R,7R,9S,10S,12R,15S)-1,9,12-trihydroxy-15-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 71052613
actinium;[(2S,10S)-1,4-dihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-benzamido-2-hydroxy-3-phenylpropanoate
CID 59875705
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-(furan-3-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 168736554

Frequently Asked Questions

What is the IUPAC name of actinium;[(2S,10S)-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-9-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of actinium;[(2S,10S)-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-9-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 59971293) is actinium;[(2S,10S)-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-9-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for actinium;[(2S,10S)-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-9-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for actinium;[(2S,10S)-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-9-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is C=C(COC1OC(CO)C(O)C(O)C1O)OC1CC2OCC2(O)C2[C@H](C)C3(O)CC(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C(C(O)C(=O)[C@]12C)C3(C)C.[Ac].
What is the InChIKey of actinium;[(2S,10S)-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-9-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The InChIKey is OHCHAKGMLZXTQD-RNLDOMKLSA-N. The full InChI is InChI=1S/C44H63NO17.Ac/c1-20(18-57-38-34(51)33(50)30(47)25(17-46)61-38)59-26-15-27-43(55,19-58-27)35-22(3)44(56)16-24(21(2)28(41(44,7)8)31(48)36(52)42(26,35)9)60-37(53)32(49)29(23-13-11-10-12-14-23)45-39(54)62-40(4,5)6;/h10-14,22,24-27,29-35,38,46-51,55-56H,1,15-19H2,2-9H3,(H,45,54);/t22-,24?,25?,26?,27?,29?,30?,31?,32?,33?,34?,35?,38?,42+,43?,44?;/m0./s1.
What are the key properties of actinium;[(2S,10S)-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-9-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
actinium;[(2S,10S)-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-9-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 1104.98 g/mol, XLogP of 0.45, 11 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;[(2S,10S)-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-9-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 59971293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).