methyl (E)-2-[(1S,9S,10S,12S,13S)-13-ethyl-5-hydroxy-9-iodooxy-3-methoxy-19-oxa-8,15-diazapentacyclo[15.2.1.01,9.02,7.010,15]icosa-2(7),3,5-trien-12-yl]-3-methoxyprop-2-enoate

C25H33IN2O7 — CID 146389654

IUPACmethyl (E)-2-[(1S,9S,10S,12S,13S)-13-ethyl-5-hydroxy-9-iodooxy-3-methoxy-19-oxa-8,15-diazapentacyclo[15.2.1.01,9.02,7.010,15]icosa-2(7),3,5-trien-12-yl]-3-methoxyprop-2-enoate
SMILESCC[C@@H]1CN2CC3CO[C@@]4(C3)c3c(cc(O)cc3OC)N[C@]4(OI)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C25H33IN2O7/c1-5-15-11-28-10-14-9-24(34-12-14)22-19(6-16(29)7-20(22)32-3)27-25(24,35-26)21(28)8-17(15)18(13-31-2)23(30)33-4/h6-7,13-15,17,21,27,29H,5,8-12H2,1-4H3/b18-13+/t14?,15-,17+,21+,24+,25+/m1/s1
InChIKeyHFRMLHMNGKMRAE-REIWXNJCSA-N
MW600.45 g/mol
LogP3.55
Rot. Bonds6

About methyl (E)-2-[(1S,9S,10S,12S,13S)-13-ethyl-5-hydroxy-9-iodooxy-3-methoxy-19-oxa-8,15-diazapentacyclo[15.2.1.01,9.02,7.010,15]icosa-2(7),3,5-trien-12-yl]-3-methoxyprop-2-enoate

methyl (E)-2-[(1S,9S,10S,12S,13S)-13-ethyl-5-hydroxy-9-iodooxy-3-methoxy-19-oxa-8,15-diazapentacyclo[15.2.1.01,9.02,7.010,15]icosa-2(7),3,5-trien-12-yl]-3-methoxyprop-2-enoate (PubChem CID 146389654) has the molecular formula C25H33IN2O7 and a molecular weight of 600.45 g/mol. Its IUPAC name is methyl (E)-2-[(1S,9S,10S,12S,13S)-13-ethyl-5-hydroxy-9-iodooxy-3-methoxy-19-oxa-8,15-diazapentacyclo[15.2.1.01,9.02,7.010,15]icosa-2(7),3,5-trien-12-yl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(1S,9S,10S,12S,13S)-13-ethyl-5-hydroxy-9-iodooxy-3-methoxy-19-oxa-8,15-diazapentacyclo[15.2.1.01,9.02,7.010,15]icosa-2(7),3,5-trien-12-yl]-3-methoxyprop-2-enoate
PubChem CID146389654
Molecular FormulaC25H33IN2O7
Molecular Weight600.45 g/mol
Exact Mass600.13
IUPAC Namemethyl (E)-2-[(1S,9S,10S,12S,13S)-13-ethyl-5-hydroxy-9-iodooxy-3-methoxy-19-oxa-8,15-diazapentacyclo[15.2.1.01,9.02,7.010,15]icosa-2(7),3,5-trien-12-yl]-3-methoxyprop-2-enoate
SMILESCC[C@@H]1CN2CC3CO[C@@]4(C3)c3c(cc(O)cc3OC)N[C@]4(OI)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C25H33IN2O7/c1-5-15-11-28-10-14-9-24(34-12-14)22-19(6-16(29)7-20(22)32-3)27-25(24,35-26)21(28)8-17(15)18(13-31-2)23(30)33-4/h6-7,13-15,17,21,27,29H,5,8-12H2,1-4H3/b18-13+/t14?,15-,17+,21+,24+,25+/m1/s1
InChIKeyHFRMLHMNGKMRAE-REIWXNJCSA-N
XLogP3.55
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.45
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-2-[(1S,9S,10S,12S,13S)-13-ethyl-5-hydroxy-9-iodooxy-3-methoxy-19-oxa-8,15-diazapentacyclo[15.2.1.01,9.02,7.010,15]icosa-2(7),3,5-trien-12-yl]-3-methoxyprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(1S,9S,10S,12S,13S)-13-ethyl-5-hydroxy-9-iodooxy-3-methoxy-19-oxa-8,15-diazapentacyclo[15.2.1.01,9.02,7.010,15]icosa-2(7),3,5-trien-12-yl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[(1S,9S,10S,12S,13S)-13-ethyl-5-hydroxy-9-iodooxy-3-methoxy-19-oxa-8,15-diazapentacyclo[15.2.1.01,9.02,7.010,15]icosa-2(7),3,5-trien-12-yl]-3-methoxyprop-2-enoate (CID 146389654) is methyl (E)-2-[(1S,9S,10S,12S,13S)-13-ethyl-5-hydroxy-9-iodooxy-3-methoxy-19-oxa-8,15-diazapentacyclo[15.2.1.01,9.02,7.010,15]icosa-2(7),3,5-trien-12-yl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[(1S,9S,10S,12S,13S)-13-ethyl-5-hydroxy-9-iodooxy-3-methoxy-19-oxa-8,15-diazapentacyclo[15.2.1.01,9.02,7.010,15]icosa-2(7),3,5-trien-12-yl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[(1S,9S,10S,12S,13S)-13-ethyl-5-hydroxy-9-iodooxy-3-methoxy-19-oxa-8,15-diazapentacyclo[15.2.1.01,9.02,7.010,15]icosa-2(7),3,5-trien-12-yl]-3-methoxyprop-2-enoate is CC[C@@H]1CN2CC3CO[C@@]4(C3)c3c(cc(O)cc3OC)N[C@]4(OI)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC.
What is the InChIKey of methyl (E)-2-[(1S,9S,10S,12S,13S)-13-ethyl-5-hydroxy-9-iodooxy-3-methoxy-19-oxa-8,15-diazapentacyclo[15.2.1.01,9.02,7.010,15]icosa-2(7),3,5-trien-12-yl]-3-methoxyprop-2-enoate?
The InChIKey is HFRMLHMNGKMRAE-REIWXNJCSA-N. The full InChI is InChI=1S/C25H33IN2O7/c1-5-15-11-28-10-14-9-24(34-12-14)22-19(6-16(29)7-20(22)32-3)27-25(24,35-26)21(28)8-17(15)18(13-31-2)23(30)33-4/h6-7,13-15,17,21,27,29H,5,8-12H2,1-4H3/b18-13+/t14?,15-,17+,21+,24+,25+/m1/s1.
What are the key properties of methyl (E)-2-[(1S,9S,10S,12S,13S)-13-ethyl-5-hydroxy-9-iodooxy-3-methoxy-19-oxa-8,15-diazapentacyclo[15.2.1.01,9.02,7.010,15]icosa-2(7),3,5-trien-12-yl]-3-methoxyprop-2-enoate?
methyl (E)-2-[(1S,9S,10S,12S,13S)-13-ethyl-5-hydroxy-9-iodooxy-3-methoxy-19-oxa-8,15-diazapentacyclo[15.2.1.01,9.02,7.010,15]icosa-2(7),3,5-trien-12-yl]-3-methoxyprop-2-enoate has a molecular weight of 600.45 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(1S,9S,10S,12S,13S)-13-ethyl-5-hydroxy-9-iodooxy-3-methoxy-19-oxa-8,15-diazapentacyclo[15.2.1.01,9.02,7.010,15]icosa-2(7),3,5-trien-12-yl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 146389654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).