(5-acetyloxy-11-methoxy-7,7-dimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl) (E)-3-(4-nitrophenyl)prop-2-enoate

C34H28N2O9 — CID 11635791

IUPAC(5-acetyloxy-11-methoxy-7,7-dimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl) (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCOc1cc2c(c3[nH]c4cc5ccccc5cc4c(=O)c13)C(OC(C)=O)C(OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(C)(C)O2
InChIInChI=1S/C34H28N2O9/c1-18(37)43-32-29-26(45-34(2,3)33(32)44-27(38)14-11-19-9-12-22(13-10-19)36(40)41)17-25(42-4)28-30(29)35-24-16-21-8-6-5-7-20(21)15-23(24)31(28)39/h5-17,32-33H,1-4H3,(H,35,39)/b14-11+
InChIKeyXAACKSCDMJJNEW-SDNWHVSQSA-N
MW608.60 g/mol
LogP6.15
Rot. Bonds6

About (5-acetyloxy-11-methoxy-7,7-dimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl) (E)-3-(4-nitrophenyl)prop-2-enoate

(5-acetyloxy-11-methoxy-7,7-dimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl) (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 11635791) has the molecular formula C34H28N2O9 and a molecular weight of 608.60 g/mol. Its IUPAC name is (5-acetyloxy-11-methoxy-7,7-dimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl) (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name(5-acetyloxy-11-methoxy-7,7-dimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl) (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID11635791
Molecular FormulaC34H28N2O9
Molecular Weight608.60 g/mol
Exact Mass608.18
IUPAC Name(5-acetyloxy-11-methoxy-7,7-dimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl) (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCOc1cc2c(c3[nH]c4cc5ccccc5cc4c(=O)c13)C(OC(C)=O)C(OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(C)(C)O2
InChIInChI=1S/C34H28N2O9/c1-18(37)43-32-29-26(45-34(2,3)33(32)44-27(38)14-11-19-9-12-22(13-10-19)36(40)41)17-25(42-4)28-30(29)35-24-16-21-8-6-5-7-20(21)15-23(24)31(28)39/h5-17,32-33H,1-4H3,(H,35,39)/b14-11+
InChIKeyXAACKSCDMJJNEW-SDNWHVSQSA-N
XLogP6.15
TPSA147.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.60
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (5-acetyloxy-11-methoxy-7,7-dimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl) (E)-3-(4-nitrophenyl)prop-2-enoate with MolForge

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Related Compounds

[(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 44590899
[(5S,6S)-5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 69362627
[(5S,6S)-6-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] acetate
CID 20684516
[(5S,6S)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 69362364
[(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 44590898
(5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-6-yl) (E)-3-phenylprop-2-enoate
CID 131726618
5-[[(5S,6S)-5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 90989097
[(5R,6R)-6-[di(propan-2-yl)carbamoyloxy]-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] N,N-di(propan-2-yl)carbamate
CID 11181375
3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-nitro-4-phenyl-1H-quinolin-2-one
CID 6175110
[(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(4-nitrophenyl)prop-2-enoate
CID 142698588
2-acetamido-2-(5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl)acetic acid
CID 18679630
methyl 4-[[(5R,6R)-5,6-diacetyloxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-11-yl]amino]butanoate
CID 70246786

Frequently Asked Questions

What is the IUPAC name of (5-acetyloxy-11-methoxy-7,7-dimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl) (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of (5-acetyloxy-11-methoxy-7,7-dimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl) (E)-3-(4-nitrophenyl)prop-2-enoate (CID 11635791) is (5-acetyloxy-11-methoxy-7,7-dimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl) (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for (5-acetyloxy-11-methoxy-7,7-dimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl) (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for (5-acetyloxy-11-methoxy-7,7-dimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl) (E)-3-(4-nitrophenyl)prop-2-enoate is COc1cc2c(c3[nH]c4cc5ccccc5cc4c(=O)c13)C(OC(C)=O)C(OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(C)(C)O2.
What is the InChIKey of (5-acetyloxy-11-methoxy-7,7-dimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl) (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is XAACKSCDMJJNEW-SDNWHVSQSA-N. The full InChI is InChI=1S/C34H28N2O9/c1-18(37)43-32-29-26(45-34(2,3)33(32)44-27(38)14-11-19-9-12-22(13-10-19)36(40)41)17-25(42-4)28-30(29)35-24-16-21-8-6-5-7-20(21)15-23(24)31(28)39/h5-17,32-33H,1-4H3,(H,35,39)/b14-11+.
What are the key properties of (5-acetyloxy-11-methoxy-7,7-dimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl) (E)-3-(4-nitrophenyl)prop-2-enoate?
(5-acetyloxy-11-methoxy-7,7-dimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl) (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 608.60 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxy-11-methoxy-7,7-dimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl) (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 11635791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).