(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

C43H59NO13 — CID 85105848

IUPAC(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
SMILESCC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C4CC(O)(C(OC(=O)CCCCCCCCCCC(=O)NC(c5ccccc5)C(O)C(=O)O4)C21)C3(C)C
InChIInChI=1S/C43H59NO13/c1-24-27-22-43(53)38(36-41(5,37(51)34(49)32(24)40(43,3)4)28(46)21-29-42(36,23-54-29)57-25(2)45)56-31(48)20-16-11-9-7-6-8-10-15-19-30(47)44-33(35(50)39(52)55-27)26-17-13-12-14-18-26/h12-14,17-18,27-29,33-36,38,46,49-50,53H,6-11,15-16,19-23H2,1-5H3,(H,44,47)
InChIKeyZMVPIMRPIUVYFU-UHFFFAOYSA-N
MW797.94 g/mol
LogP3.45
Rot. Bonds2

About (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

(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 (PubChem CID 85105848) has the molecular formula C43H59NO13 and a molecular weight of 797.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID85105848
Molecular FormulaC43H59NO13
Molecular Weight797.94 g/mol
Exact Mass797.40
IUPAC Name(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
SMILESCC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C4CC(O)(C(OC(=O)CCCCCCCCCCC(=O)NC(c5ccccc5)C(O)C(=O)O4)C21)C3(C)C
InChIInChI=1S/C43H59NO13/c1-24-27-22-43(53)38(36-41(5,37(51)34(49)32(24)40(43,3)4)28(46)21-29-42(36,23-54-29)57-25(2)45)56-31(48)20-16-11-9-7-6-8-10-15-19-30(47)44-33(35(50)39(52)55-27)26-17-13-12-14-18-26/h12-14,17-18,27-29,33-36,38,46,49-50,53H,6-11,15-16,19-23H2,1-5H3,(H,44,47)
InChIKeyZMVPIMRPIUVYFU-UHFFFAOYSA-N
XLogP3.45
TPSA215.22 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.94
LogP ≤ 53.45
H-Bond Donors ≤ 55
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 (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 with MolForge

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Related Compounds

[(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
[(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
[(1S,2S,3S,4S,7S,9S,10S,12R,15S)-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate
CID 162820155
[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 25199956
[(1S,2S,4S,7S,9S,10R,12R,15R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 163059354
[(1S,3S,4S,10S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 129316875
[(2S,3S,9S,10S,12R,15R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 163285153
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;tricosakis(yttrium)
CID 59245115
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;actinium
CID 59060242
[(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 70958803
[(1R,2S,3R,4S,7S,9S,10R,12R,15R,16S)-4-acetyloxy-1,9,12,15,16-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 162964655

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C4CC(O)(C(OC(=O)CCCCCCCCCCC(=O)NC(c5ccccc5)C(O)C(=O)O4)C21)C3(C)C.
What is the InChIKey of (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?
The InChIKey is ZMVPIMRPIUVYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H59NO13/c1-24-27-22-43(53)38(36-41(5,37(51)34(49)32(24)40(43,3)4)28(46)21-29-42(36,23-54-29)57-25(2)45)56-31(48)20-16-11-9-7-6-8-10-15-19-30(47)44-33(35(50)39(52)55-27)26-17-13-12-14-18-26/h12-14,17-18,27-29,33-36,38,46,49-50,53H,6-11,15-16,19-23H2,1-5H3,(H,44,47).
What are the key properties of (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?
(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 has a molecular weight of 797.94 g/mol, XLogP of 3.45, 2 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 85105848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).