[(4S,10S)-15-[3-cyclohexyl-3-(2,2-dimethylpropanoylamino)-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

C41H57NO12 — CID 59870012

IUPAC[(4S,10S)-15-[3-cyclohexyl-3-(2,2-dimethylpropanoylamino)-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
SMILESCC1=C2C(O)C(=O)[C@]3(C)C(O)CC4OC[C@@]4(O)C3C(OC(=O)c3ccccc3)C(O)(CC1OC(=O)C(O)C(NC(=O)C(C)(C)C)C1CCCCC1)C2(C)C
InChIInChI=1S/C41H57NO12/c1-21-24(53-35(48)30(45)28(22-14-10-8-11-15-22)42-36(49)37(2,3)4)19-41(51)33(54-34(47)23-16-12-9-13-17-23)31-39(7,25(43)18-26-40(31,50)20-52-26)32(46)29(44)27(21)38(41,5)6/h9,12-13,16-17,22,24-26,28-31,33,43-45,50-51H,8,10-11,14-15,18-20H2,1-7H3,(H,42,49)/t24?,25?,26?,28?,29?,30?,31?,33?,39-,40+,41?/m1/s1
InChIKeyJFBLYCYTLWAFMU-OBXUUWRZSA-N
MW755.90 g/mol
LogP2.53
Rot. Bonds7

About [(4S,10S)-15-[3-cyclohexyl-3-(2,2-dimethylpropanoylamino)-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

[(4S,10S)-15-[3-cyclohexyl-3-(2,2-dimethylpropanoylamino)-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 (PubChem CID 59870012) has the molecular formula C41H57NO12 and a molecular weight of 755.90 g/mol. Its IUPAC name is [(4S,10S)-15-[3-cyclohexyl-3-(2,2-dimethylpropanoylamino)-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.

Molecular Properties

Compound Name[(4S,10S)-15-[3-cyclohexyl-3-(2,2-dimethylpropanoylamino)-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
PubChem CID59870012
Molecular FormulaC41H57NO12
Molecular Weight755.90 g/mol
Exact Mass755.39
IUPAC Name[(4S,10S)-15-[3-cyclohexyl-3-(2,2-dimethylpropanoylamino)-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
SMILESCC1=C2C(O)C(=O)[C@]3(C)C(O)CC4OC[C@@]4(O)C3C(OC(=O)c3ccccc3)C(O)(CC1OC(=O)C(O)C(NC(=O)C(C)(C)C)C1CCCCC1)C2(C)C
InChIInChI=1S/C41H57NO12/c1-21-24(53-35(48)30(45)28(22-14-10-8-11-15-22)42-36(49)37(2,3)4)19-41(51)33(54-34(47)23-16-12-9-13-17-23)31-39(7,25(43)18-26-40(31,50)20-52-26)32(46)29(44)27(21)38(41,5)6/h9,12-13,16-17,22,24-26,28-31,33,43-45,50-51H,8,10-11,14-15,18-20H2,1-7H3,(H,42,49)/t24?,25?,26?,28?,29?,30?,31?,33?,39-,40+,41?/m1/s1
InChIKeyJFBLYCYTLWAFMU-OBXUUWRZSA-N
XLogP2.53
TPSA209.15 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.90
LogP ≤ 52.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(4S,10S)-15-[3-cyclohexyl-3-(2,2-dimethylpropanoylamino)-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 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,2S,3R,4S,7R,9S,10S,12R)-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] (2R,3S)-3-cyclohexyl-3-(2,2-dimethylpropanoylamino)-2-hydroxypropanoate
CID 59058499
actinium;[(4S,10S)-15-[3-cyclohexyl-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoyl]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 59870022
[(4S,10S)-15-[3-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoyl]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 59870055
[(4S,10S)-15-[3-cyclopropyl-2-hydroxy-3-(prop-2-enoxycarbonylamino)propanoyl]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 59869993
[(1S,2S,3R,4S,7R,9S,10S,12R)-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] (2R,3S)-3-acetamido-3-cyclopentyl-2-hydroxypropanoate
CID 59058525
[(4S,10S)-15-(3-acetamido-2-hydroxy-5-methylhex-4-enoyl)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 158305559
actinium;[(10S)-15-[(2R)-2,3-dimethylbutanoyl]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 59911644
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-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] (2R,3S)-3-cyclohexyl-2-hydroxy-3-(thiophene-2-carbonylamino)propanoate
CID 59040312
[(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
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-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] (2R,3S)-3-acetamido-3-cyclopropyl-2-hydroxypropanoate
CID 59040359
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,2S,3R,4S,7R,9S,10S,12R,15S)-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] (2R,3S)-3-cyclohexyl-2-hydroxy-3-(prop-2-enoxycarbonylamino)propanoate;actinium
CID 59040412

Frequently Asked Questions

What is the IUPAC name of [(4S,10S)-15-[3-cyclohexyl-3-(2,2-dimethylpropanoylamino)-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?
The IUPAC name of [(4S,10S)-15-[3-cyclohexyl-3-(2,2-dimethylpropanoylamino)-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 (CID 59870012) is [(4S,10S)-15-[3-cyclohexyl-3-(2,2-dimethylpropanoylamino)-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.
What is the SMILES notation for [(4S,10S)-15-[3-cyclohexyl-3-(2,2-dimethylpropanoylamino)-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?
The canonical SMILES for [(4S,10S)-15-[3-cyclohexyl-3-(2,2-dimethylpropanoylamino)-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 is CC1=C2C(O)C(=O)[C@]3(C)C(O)CC4OC[C@@]4(O)C3C(OC(=O)c3ccccc3)C(O)(CC1OC(=O)C(O)C(NC(=O)C(C)(C)C)C1CCCCC1)C2(C)C.
What is the InChIKey of [(4S,10S)-15-[3-cyclohexyl-3-(2,2-dimethylpropanoylamino)-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?
The InChIKey is JFBLYCYTLWAFMU-OBXUUWRZSA-N. The full InChI is InChI=1S/C41H57NO12/c1-21-24(53-35(48)30(45)28(22-14-10-8-11-15-22)42-36(49)37(2,3)4)19-41(51)33(54-34(47)23-16-12-9-13-17-23)31-39(7,25(43)18-26-40(31,50)20-52-26)32(46)29(44)27(21)38(41,5)6/h9,12-13,16-17,22,24-26,28-31,33,43-45,50-51H,8,10-11,14-15,18-20H2,1-7H3,(H,42,49)/t24?,25?,26?,28?,29?,30?,31?,33?,39-,40+,41?/m1/s1.
What are the key properties of [(4S,10S)-15-[3-cyclohexyl-3-(2,2-dimethylpropanoylamino)-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?
[(4S,10S)-15-[3-cyclohexyl-3-(2,2-dimethylpropanoylamino)-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 has a molecular weight of 755.90 g/mol, XLogP of 2.53, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,10S)-15-[3-cyclohexyl-3-(2,2-dimethylpropanoylamino)-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 is sourced from PubChem (CID 59870012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).