[(2R,4S,5S,7R,10S,11R,12S,23E,26S,27R,30S,32S)-10-acetyloxy-5,27,32-trihydroxy-4,33,33,34-tetramethyl-26-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,28-trioxo-8,13,29-trioxahexacyclo[28.3.1.04,11.07,10.012,32.015,20]tetratriaconta-1(34),15,17,19,23-pentaen-2-yl] acetate

C44H57NO15 — CID 10843202

IUPAC[(2R,4S,5S,7R,10S,11R,12S,23E,26S,27R,30S,32S)-10-acetyloxy-5,27,32-trihydroxy-4,33,33,34-tetramethyl-26-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,28-trioxo-8,13,29-trioxahexacyclo[28.3.1.04,11.07,10.012,32.015,20]tetratriaconta-1(34),15,17,19,23-pentaen-2-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@@H]3OC(=O)c4ccccc4CC/C=C\C[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]4C[C@@]3(O)C(C)(C)C1=C4C)[C@@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIInChI=1S/C44H57NO15/c1-22-28-20-44(54)36(34-42(9,29(48)19-30-43(34,21-55-30)59-24(3)47)35(50)33(56-23(2)46)31(22)41(44,7)8)58-37(51)26-17-14-13-16-25(26)15-11-10-12-18-27(32(49)38(52)57-28)45-39(53)60-40(4,5)6/h10,12-14,16-17,27-30,32-34,36,48-49,54H,11,15,18-21H2,1-9H3,(H,45,53)/b12-10-/t27-,28+,29+,30-,32-,33-,34+,36+,42-,43-,44+/m1/s1
InChIKeyJBLILOFYJDFYOH-OUFKWXKVSA-N
MW839.93 g/mol
LogP3.35
Rot. Bonds3

About [(2R,4S,5S,7R,10S,11R,12S,23E,26S,27R,30S,32S)-10-acetyloxy-5,27,32-trihydroxy-4,33,33,34-tetramethyl-26-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,28-trioxo-8,13,29-trioxahexacyclo[28.3.1.04,11.07,10.012,32.015,20]tetratriaconta-1(34),15,17,19,23-pentaen-2-yl] acetate

[(2R,4S,5S,7R,10S,11R,12S,23E,26S,27R,30S,32S)-10-acetyloxy-5,27,32-trihydroxy-4,33,33,34-tetramethyl-26-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,28-trioxo-8,13,29-trioxahexacyclo[28.3.1.04,11.07,10.012,32.015,20]tetratriaconta-1(34),15,17,19,23-pentaen-2-yl] acetate (PubChem CID 10843202) has the molecular formula C44H57NO15 and a molecular weight of 839.93 g/mol. Its IUPAC name is [(2R,4S,5S,7R,10S,11R,12S,23E,26S,27R,30S,32S)-10-acetyloxy-5,27,32-trihydroxy-4,33,33,34-tetramethyl-26-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,28-trioxo-8,13,29-trioxahexacyclo[28.3.1.04,11.07,10.012,32.015,20]tetratriaconta-1(34),15,17,19,23-pentaen-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,5S,7R,10S,11R,12S,23E,26S,27R,30S,32S)-10-acetyloxy-5,27,32-trihydroxy-4,33,33,34-tetramethyl-26-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,28-trioxo-8,13,29-trioxahexacyclo[28.3.1.04,11.07,10.012,32.015,20]tetratriaconta-1(34),15,17,19,23-pentaen-2-yl] acetate
PubChem CID10843202
Molecular FormulaC44H57NO15
Molecular Weight839.93 g/mol
Exact Mass839.37
IUPAC Name[(2R,4S,5S,7R,10S,11R,12S,23E,26S,27R,30S,32S)-10-acetyloxy-5,27,32-trihydroxy-4,33,33,34-tetramethyl-26-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,28-trioxo-8,13,29-trioxahexacyclo[28.3.1.04,11.07,10.012,32.015,20]tetratriaconta-1(34),15,17,19,23-pentaen-2-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@@H]3OC(=O)c4ccccc4CC/C=C\C[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]4C[C@@]3(O)C(C)(C)C1=C4C)[C@@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIInChI=1S/C44H57NO15/c1-22-28-20-44(54)36(34-42(9,29(48)19-30-43(34,21-55-30)59-24(3)47)35(50)33(56-23(2)46)31(22)41(44,7)8)58-37(51)26-17-14-13-16-25(26)15-11-10-12-18-27(32(49)38(52)57-28)45-39(53)60-40(4,5)6/h10,12-14,16-17,27-30,32-34,36,48-49,54H,11,15,18-21H2,1-9H3,(H,45,53)/b12-10-/t27-,28+,29+,30-,32-,33-,34+,36+,42-,43-,44+/m1/s1
InChIKeyJBLILOFYJDFYOH-OUFKWXKVSA-N
XLogP3.35
TPSA230.52 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.93
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,4S,5S,7R,10S,11R,12S,23E,26S,27R,30S,32S)-10-acetyloxy-5,27,32-trihydroxy-4,33,33,34-tetramethyl-26-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,28-trioxo-8,13,29-trioxahexacyclo[28.3.1.04,11.07,10.012,32.015,20]tetratriaconta-1(34),15,17,19,23-pentaen-2-yl] acetate with MolForge

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Related Compounds

[(20Z)-10-acetyloxy-5,23,28-trihydroxy-4,29,29,30-tetramethyl-22-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,24-trioxo-8,13,25-trioxapentacyclo[24.3.1.04,11.07,10.012,28]triaconta-1(30),20-dien-2-yl] acetate
CID 22836755
[(2R,4S,5S,7R,10S,11R,12S,17E,24S,25R,28S,30S)-10-acetyloxy-5,25,30-trihydroxy-4,31,31,32-tetramethyl-24-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,26-trioxo-8,13,27-trioxahexacyclo[26.3.1.119,23.04,11.07,10.012,30]tritriaconta-1(32),17,19(33),20,22-pentaen-2-yl] acetate
CID 10629294
[(2R,4S,5S,7R,10S,11R,12S,17E,20E,22S,23R,26S,28S)-10-acetyloxy-28-hydroxy-4,29,29,30-tetramethyl-22-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,24-trioxo-5,23-bis(triethylsilyloxy)-8,13,25-trioxapentacyclo[24.3.1.04,11.07,10.012,28]triaconta-1(30),17,20-trien-2-yl] acetate
CID 101059558
[(2R,4S,5S,7R,10S,11R,12S,18E,25S,26R,29S,31S)-2,5,26,31-tetrahydroxy-4,32,32,33-tetramethyl-3,14,23,27-tetraoxo-25-phenyl-8,13,28-trioxa-24-azapentacyclo[27.3.1.04,11.07,10.012,31]tritriaconta-1(33),18-dien-10-yl] acetate
CID 10876444
[(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 18390859
(2,5,28,33-tetrahydroxy-4,34,34,35-tetramethyl-3,14,25,29-tetraoxo-27-phenyl-8,13,30-trioxa-26-azapentacyclo[29.3.1.04,11.07,10.012,33]pentatriacont-1(35)-en-10-yl) acetate
CID 85105848
[22-acetyloxy-14,19,25-trihydroxy-20,20,24,32-tetramethyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.117,21.01,27.07,12.024,30]dotriaconta-5,7,9,11,21(32)-pentaen-31-yl] 3-methoxybenzoate
CID 22748227
[(1S,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11886864
[(1S,2R,4R,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 121461099
[(1S,2S,3S,4S,7S,9S,10S,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate
CID 162856528
(4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl) acetate
CID 74074702
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2S,3R)-3-hydroxy-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]butanoate
CID 24867080

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S,7R,10S,11R,12S,23E,26S,27R,30S,32S)-10-acetyloxy-5,27,32-trihydroxy-4,33,33,34-tetramethyl-26-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,28-trioxo-8,13,29-trioxahexacyclo[28.3.1.04,11.07,10.012,32.015,20]tetratriaconta-1(34),15,17,19,23-pentaen-2-yl] acetate?
The IUPAC name of [(2R,4S,5S,7R,10S,11R,12S,23E,26S,27R,30S,32S)-10-acetyloxy-5,27,32-trihydroxy-4,33,33,34-tetramethyl-26-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,28-trioxo-8,13,29-trioxahexacyclo[28.3.1.04,11.07,10.012,32.015,20]tetratriaconta-1(34),15,17,19,23-pentaen-2-yl] acetate (CID 10843202) is [(2R,4S,5S,7R,10S,11R,12S,23E,26S,27R,30S,32S)-10-acetyloxy-5,27,32-trihydroxy-4,33,33,34-tetramethyl-26-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,28-trioxo-8,13,29-trioxahexacyclo[28.3.1.04,11.07,10.012,32.015,20]tetratriaconta-1(34),15,17,19,23-pentaen-2-yl] acetate.
What is the SMILES notation for [(2R,4S,5S,7R,10S,11R,12S,23E,26S,27R,30S,32S)-10-acetyloxy-5,27,32-trihydroxy-4,33,33,34-tetramethyl-26-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,28-trioxo-8,13,29-trioxahexacyclo[28.3.1.04,11.07,10.012,32.015,20]tetratriaconta-1(34),15,17,19,23-pentaen-2-yl] acetate?
The canonical SMILES for [(2R,4S,5S,7R,10S,11R,12S,23E,26S,27R,30S,32S)-10-acetyloxy-5,27,32-trihydroxy-4,33,33,34-tetramethyl-26-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,28-trioxo-8,13,29-trioxahexacyclo[28.3.1.04,11.07,10.012,32.015,20]tetratriaconta-1(34),15,17,19,23-pentaen-2-yl] acetate is CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@@H]3OC(=O)c4ccccc4CC/C=C\C[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]4C[C@@]3(O)C(C)(C)C1=C4C)[C@@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.
What is the InChIKey of [(2R,4S,5S,7R,10S,11R,12S,23E,26S,27R,30S,32S)-10-acetyloxy-5,27,32-trihydroxy-4,33,33,34-tetramethyl-26-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,28-trioxo-8,13,29-trioxahexacyclo[28.3.1.04,11.07,10.012,32.015,20]tetratriaconta-1(34),15,17,19,23-pentaen-2-yl] acetate?
The InChIKey is JBLILOFYJDFYOH-OUFKWXKVSA-N. The full InChI is InChI=1S/C44H57NO15/c1-22-28-20-44(54)36(34-42(9,29(48)19-30-43(34,21-55-30)59-24(3)47)35(50)33(56-23(2)46)31(22)41(44,7)8)58-37(51)26-17-14-13-16-25(26)15-11-10-12-18-27(32(49)38(52)57-28)45-39(53)60-40(4,5)6/h10,12-14,16-17,27-30,32-34,36,48-49,54H,11,15,18-21H2,1-9H3,(H,45,53)/b12-10-/t27-,28+,29+,30-,32-,33-,34+,36+,42-,43-,44+/m1/s1.
What are the key properties of [(2R,4S,5S,7R,10S,11R,12S,23E,26S,27R,30S,32S)-10-acetyloxy-5,27,32-trihydroxy-4,33,33,34-tetramethyl-26-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,28-trioxo-8,13,29-trioxahexacyclo[28.3.1.04,11.07,10.012,32.015,20]tetratriaconta-1(34),15,17,19,23-pentaen-2-yl] acetate?
[(2R,4S,5S,7R,10S,11R,12S,23E,26S,27R,30S,32S)-10-acetyloxy-5,27,32-trihydroxy-4,33,33,34-tetramethyl-26-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,28-trioxo-8,13,29-trioxahexacyclo[28.3.1.04,11.07,10.012,32.015,20]tetratriaconta-1(34),15,17,19,23-pentaen-2-yl] acetate has a molecular weight of 839.93 g/mol, XLogP of 3.35, 3 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S,7R,10S,11R,12S,23E,26S,27R,30S,32S)-10-acetyloxy-5,27,32-trihydroxy-4,33,33,34-tetramethyl-26-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,28-trioxo-8,13,29-trioxahexacyclo[28.3.1.04,11.07,10.012,32.015,20]tetratriaconta-1(34),15,17,19,23-pentaen-2-yl] acetate is sourced from PubChem (CID 10843202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).