[(4S,10R)-15-(3-acetamido-2-hydroxy-3-phenylpropanoyl)oxy-1,4-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;actinium

C38H45AcNO10 — CID 148705659

IUPAC[(4S,10R)-15-(3-acetamido-2-hydroxy-3-phenylpropanoyl)oxy-1,4-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;actinium
SMILESCC(=O)NC(c1ccccc1)C(O)C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3[C@]4(O)COC4CC[C@@]3(C)C(=O)CC(=C1C)C2(C)C.[Ac]
InChIInChI=1S/C38H45NO10.Ac/c1-21-25-18-27(41)36(5)17-16-28-37(45,20-47-28)31(36)32(49-33(43)24-14-10-7-11-15-24)38(46,35(25,3)4)19-26(21)48-34(44)30(42)29(39-22(2)40)23-12-8-6-9-13-23;/h6-15,26,28-32,42,45-46H,16-20H2,1-5H3,(H,39,40);/t26?,28?,29?,30?,31?,32?,36-,37-,38?;/m0./s1
InChIKeyFTLMXTSRTAXMAB-HTAUCBDJSA-N
MW902.77 g/mol
LogP3.36
Rot. Bonds7

About [(4S,10R)-15-(3-acetamido-2-hydroxy-3-phenylpropanoyl)oxy-1,4-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;actinium

[(4S,10R)-15-(3-acetamido-2-hydroxy-3-phenylpropanoyl)oxy-1,4-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;actinium (PubChem CID 148705659) has the molecular formula C38H45AcNO10 and a molecular weight of 902.77 g/mol. Its IUPAC name is [(4S,10R)-15-(3-acetamido-2-hydroxy-3-phenylpropanoyl)oxy-1,4-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;actinium.

Molecular Properties

Compound Name[(4S,10R)-15-(3-acetamido-2-hydroxy-3-phenylpropanoyl)oxy-1,4-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;actinium
PubChem CID148705659
Molecular FormulaC38H45AcNO10
Molecular Weight902.77 g/mol
Exact Mass902.33
IUPAC Name[(4S,10R)-15-(3-acetamido-2-hydroxy-3-phenylpropanoyl)oxy-1,4-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;actinium
SMILESCC(=O)NC(c1ccccc1)C(O)C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3[C@]4(O)COC4CC[C@@]3(C)C(=O)CC(=C1C)C2(C)C.[Ac]
InChIInChI=1S/C38H45NO10.Ac/c1-21-25-18-27(41)36(5)17-16-28-37(45,20-47-28)31(36)32(49-33(43)24-14-10-7-11-15-24)38(46,35(25,3)4)19-26(21)48-34(44)30(42)29(39-22(2)40)23-12-8-6-9-13-23;/h6-15,26,28-32,42,45-46H,16-20H2,1-5H3,(H,39,40);/t26?,28?,29?,30?,31?,32?,36-,37-,38?;/m0./s1
InChIKeyFTLMXTSRTAXMAB-HTAUCBDJSA-N
XLogP3.36
TPSA168.69 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500902.77
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(4S,10R)-15-(3-acetamido-2-hydroxy-3-phenylpropanoyl)oxy-1,4-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;actinium with MolForge

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Related Compounds

CID 59047534
CID 59047534
[(1S,2S,4R,9S,10S,12R,15S)-15-[(2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 89458431
[(1S,2S,3R,4S,7R,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 25029534
[(4S,10S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxy-3-phenylpropanoate;actinium
CID 159842111
[(10R)-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-9-fluoro-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59911612
[(4S,10S)-15-[3-acetamido-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;actinium
CID 161458171
actinium;[(10S)-15-[3-[(4-chlorobenzoyl)amino]-2-hydroxy-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59966603
[(1S,4R,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 159461355
[(1S,2S,3R,4S,7R,10S,11S,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,10-dihydroxy-11,15,18,18-tetramethyl-12-oxo-6-oxatetracyclo[12.3.1.03,11.04,7]octadec-14-en-2-yl] benzoate
CID 149364082
[(10S,12R)-1,2,4,9-tetrahydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxy-3-phenylpropanoate
CID 59952184
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-9-methoxy-12-methoxycarbonyloxy-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 122607045
[12-acetyloxy-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-4-ethoxycarbonyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 23561143

Frequently Asked Questions

What is the IUPAC name of [(4S,10R)-15-(3-acetamido-2-hydroxy-3-phenylpropanoyl)oxy-1,4-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;actinium?
The IUPAC name of [(4S,10R)-15-(3-acetamido-2-hydroxy-3-phenylpropanoyl)oxy-1,4-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;actinium (CID 148705659) is [(4S,10R)-15-(3-acetamido-2-hydroxy-3-phenylpropanoyl)oxy-1,4-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;actinium.
What is the SMILES notation for [(4S,10R)-15-(3-acetamido-2-hydroxy-3-phenylpropanoyl)oxy-1,4-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;actinium?
The canonical SMILES for [(4S,10R)-15-(3-acetamido-2-hydroxy-3-phenylpropanoyl)oxy-1,4-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;actinium is CC(=O)NC(c1ccccc1)C(O)C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3[C@]4(O)COC4CC[C@@]3(C)C(=O)CC(=C1C)C2(C)C.[Ac].
What is the InChIKey of [(4S,10R)-15-(3-acetamido-2-hydroxy-3-phenylpropanoyl)oxy-1,4-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;actinium?
The InChIKey is FTLMXTSRTAXMAB-HTAUCBDJSA-N. The full InChI is InChI=1S/C38H45NO10.Ac/c1-21-25-18-27(41)36(5)17-16-28-37(45,20-47-28)31(36)32(49-33(43)24-14-10-7-11-15-24)38(46,35(25,3)4)19-26(21)48-34(44)30(42)29(39-22(2)40)23-12-8-6-9-13-23;/h6-15,26,28-32,42,45-46H,16-20H2,1-5H3,(H,39,40);/t26?,28?,29?,30?,31?,32?,36-,37-,38?;/m0./s1.
What are the key properties of [(4S,10R)-15-(3-acetamido-2-hydroxy-3-phenylpropanoyl)oxy-1,4-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;actinium?
[(4S,10R)-15-(3-acetamido-2-hydroxy-3-phenylpropanoyl)oxy-1,4-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;actinium has a molecular weight of 902.77 g/mol, XLogP of 3.36, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,10R)-15-(3-acetamido-2-hydroxy-3-phenylpropanoyl)oxy-1,4-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;actinium is sourced from PubChem (CID 148705659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).