[(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

C37H47NO13 — CID 59869993

IUPAC[(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
SMILESC=CCOC(=O)NC(C1CC1)C(O)C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3[C@]4(O)COC4CC(O)[C@@]3(C)C(=O)C(O)C(=C1C)C2(C)C
InChIInChI=1S/C37H47NO13/c1-6-14-48-33(45)38-25(19-12-13-19)27(41)32(44)50-21-16-37(47)30(51-31(43)20-10-8-7-9-11-20)28-35(5,22(39)15-23-36(28,46)17-49-23)29(42)26(40)24(18(21)2)34(37,3)4/h6-11,19,21-23,25-28,30,39-41,46-47H,1,12-17H2,2-5H3,(H,38,45)/t21?,22?,23?,25?,26?,27?,28?,30?,35-,36+,37?/m1/s1
InChIKeyOBVHIRZKBQGODK-QWAPSYIESA-N
MW713.78 g/mol
LogP1.11
Rot. Bonds9

About [(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

[(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 (PubChem CID 59869993) has the molecular formula C37H47NO13 and a molecular weight of 713.78 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID59869993
Molecular FormulaC37H47NO13
Molecular Weight713.78 g/mol
Exact Mass713.30
IUPAC Name[(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
SMILESC=CCOC(=O)NC(C1CC1)C(O)C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3[C@]4(O)COC4CC(O)[C@@]3(C)C(=O)C(O)C(=C1C)C2(C)C
InChIInChI=1S/C37H47NO13/c1-6-14-48-33(45)38-25(19-12-13-19)27(41)32(44)50-21-16-37(47)30(51-31(43)20-10-8-7-9-11-20)28-35(5,22(39)15-23-36(28,46)17-49-23)29(42)26(40)24(18(21)2)34(37,3)4/h6-11,19,21-23,25-28,30,39-41,46-47H,1,12-17H2,2-5H3,(H,38,45)/t21?,22?,23?,25?,26?,27?,28?,30?,35-,36+,37?/m1/s1
InChIKeyOBVHIRZKBQGODK-QWAPSYIESA-N
XLogP1.11
TPSA218.38 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.78
LogP ≤ 51.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
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
[(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
[(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
[(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
[(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-[(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)-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-[[(E)-but-2-enoxy]carbonylamino]-3-cyclohexyl-2-hydroxypropanoate
CID 59058432
[(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)-2-hydroxy-5-methyl-3-(prop-2-enoxycarbonylamino)hex-4-enoate;actinium
CID 59046218
[(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,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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CCOC(=O)NC(C1CC1)C(O)C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3[C@]4(O)COC4CC(O)[C@@]3(C)C(=O)C(O)C(=C1C)C2(C)C.
What is the InChIKey of [(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?
The InChIKey is OBVHIRZKBQGODK-QWAPSYIESA-N. The full InChI is InChI=1S/C37H47NO13/c1-6-14-48-33(45)38-25(19-12-13-19)27(41)32(44)50-21-16-37(47)30(51-31(43)20-10-8-7-9-11-20)28-35(5,22(39)15-23-36(28,46)17-49-23)29(42)26(40)24(18(21)2)34(37,3)4/h6-11,19,21-23,25-28,30,39-41,46-47H,1,12-17H2,2-5H3,(H,38,45)/t21?,22?,23?,25?,26?,27?,28?,30?,35-,36+,37?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 713.78 g/mol, XLogP of 1.11, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 59869993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).