[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11,12-dioxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate

C44H55NO16 — CID 91066332

IUPAC[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11,12-dioxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
SMILESCCC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)C2C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccco4)C(C)C(C(=O)C(=O)[C@@]21C)C3(C)C
InChIInChI=1S/C44H55NO16/c1-10-29(47)58-27-19-28-43(21-56-28,60-23(3)46)34-36(59-37(51)24-15-12-11-13-16-24)44(54)20-26(22(2)30(41(44,7)8)32(48)35(50)42(27,34)9)57-38(52)33(49)31(25-17-14-18-55-25)45-39(53)61-40(4,5)6/h11-18,22,26-28,30-31,33-34,36,49,54H,10,19-21H2,1-9H3,(H,45,53)/t22?,26-,27-,28+,30?,31-,33+,34?,36?,42+,43-,44+/m0/s1
InChIKeyWFGMRSXQHKCULQ-UQPAXKQASA-N
MW853.91 g/mol
LogP3.96
Rot. Bonds10

About [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11,12-dioxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate

[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11,12-dioxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate (PubChem CID 91066332) has the molecular formula C44H55NO16 and a molecular weight of 853.91 g/mol. Its IUPAC name is [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11,12-dioxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11,12-dioxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
PubChem CID91066332
Molecular FormulaC44H55NO16
Molecular Weight853.91 g/mol
Exact Mass853.35
IUPAC Name[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11,12-dioxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
SMILESCCC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)C2C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccco4)C(C)C(C(=O)C(=O)[C@@]21C)C3(C)C
InChIInChI=1S/C44H55NO16/c1-10-29(47)58-27-19-28-43(21-56-28,60-23(3)46)34-36(59-37(51)24-15-12-11-13-16-24)44(54)20-26(22(2)30(41(44,7)8)32(48)35(50)42(27,34)9)57-38(52)33(49)31(25-17-14-18-55-25)45-39(53)61-40(4,5)6/h11-18,22,26-28,30-31,33-34,36,49,54H,10,19-21H2,1-9H3,(H,45,53)/t22?,26-,27-,28+,30?,31-,33+,34?,36?,42+,43-,44+/m0/s1
InChIKeyWFGMRSXQHKCULQ-UQPAXKQASA-N
XLogP3.96
TPSA240.50 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.91
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11,12-dioxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate with MolForge

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Related Compounds

[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 123215167
[(1S,2S,3R,4S,7R,9R,10S,15S)-4-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 91180070
[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-2-butanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 90699939
[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-2-(2-aminoacetyl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 123158428
[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-(2-methylbut-2-enoylamino)-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] 3-chlorobenzoate
CID 123946815
[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-9-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyloxy]-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 90965054
[4-acetyloxy-1,9-dihydroxy-2-[hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 123337747
[2-benzoyloxy-1-hydroxy-15-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,10,14,17,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-9-yl] benzoate
CID 91588920
[(1S,4S,7R,9S,10S)-4-acetyloxy-15-[2-(5-bromopentanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 123998892
[(1S,2S,3R,4S,7R,9S,10S,14R,15S)-4-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 71732805
[(1S,2S,3R,4R,7R,9S,10S,15S)-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-4-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 90746988
[(1S,2S,4S,9R,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 90907276

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11,12-dioxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?
The IUPAC name of [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11,12-dioxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate (CID 91066332) is [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11,12-dioxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate.
What is the SMILES notation for [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11,12-dioxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?
The canonical SMILES for [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11,12-dioxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate is CCC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)C2C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccco4)C(C)C(C(=O)C(=O)[C@@]21C)C3(C)C.
What is the InChIKey of [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11,12-dioxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?
The InChIKey is WFGMRSXQHKCULQ-UQPAXKQASA-N. The full InChI is InChI=1S/C44H55NO16/c1-10-29(47)58-27-19-28-43(21-56-28,60-23(3)46)34-36(59-37(51)24-15-12-11-13-16-24)44(54)20-26(22(2)30(41(44,7)8)32(48)35(50)42(27,34)9)57-38(52)33(49)31(25-17-14-18-55-25)45-39(53)61-40(4,5)6/h11-18,22,26-28,30-31,33-34,36,49,54H,10,19-21H2,1-9H3,(H,45,53)/t22?,26-,27-,28+,30?,31-,33+,34?,36?,42+,43-,44+/m0/s1.
What are the key properties of [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11,12-dioxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?
[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11,12-dioxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate has a molecular weight of 853.91 g/mol, XLogP of 3.96, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11,12-dioxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate is sourced from PubChem (CID 91066332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).