1-O-[(1S,18E,20S)-19-methoxy-5,7-dioxa-13-azatetracyclo[11.7.1.02,10.04,8]henicosa-2,4(8),9,18-tetraen-20-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate

C30H43NO9 — CID 139355395

IUPAC1-O-[(1S,18E,20S)-19-methoxy-5,7-dioxa-13-azatetracyclo[11.7.1.02,10.04,8]henicosa-2,4(8),9,18-tetraen-20-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
SMILESCOC(=O)CC(O)(CCCC(C)(C)O)C(=O)O[C@@H]1/C(OC)=C\CCCCN2CCc3cc4c(cc3[C@H]1C2)OCO4
InChIInChI=1S/C30H43NO9/c1-29(2,34)11-8-12-30(35,17-26(32)37-4)28(33)40-27-22-18-31(13-7-5-6-9-23(27)36-3)14-10-20-15-24-25(16-21(20)22)39-19-38-24/h9,15-16,22,27,34-35H,5-8,10-14,17-19H2,1-4H3/b23-9+/t22-,27+,30?/m1/s1
InChIKeyLRVLHTXMYKRIJX-HPBHAOSKSA-N
MW561.67 g/mol
LogP3.22
Rot. Bonds9

About 1-O-[(1S,18E,20S)-19-methoxy-5,7-dioxa-13-azatetracyclo[11.7.1.02,10.04,8]henicosa-2,4(8),9,18-tetraen-20-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate

1-O-[(1S,18E,20S)-19-methoxy-5,7-dioxa-13-azatetracyclo[11.7.1.02,10.04,8]henicosa-2,4(8),9,18-tetraen-20-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (PubChem CID 139355395) has the molecular formula C30H43NO9 and a molecular weight of 561.67 g/mol. Its IUPAC name is 1-O-[(1S,18E,20S)-19-methoxy-5,7-dioxa-13-azatetracyclo[11.7.1.02,10.04,8]henicosa-2,4(8),9,18-tetraen-20-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate.

Molecular Properties

Compound Name1-O-[(1S,18E,20S)-19-methoxy-5,7-dioxa-13-azatetracyclo[11.7.1.02,10.04,8]henicosa-2,4(8),9,18-tetraen-20-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
PubChem CID139355395
Molecular FormulaC30H43NO9
Molecular Weight561.67 g/mol
Exact Mass561.29
IUPAC Name1-O-[(1S,18E,20S)-19-methoxy-5,7-dioxa-13-azatetracyclo[11.7.1.02,10.04,8]henicosa-2,4(8),9,18-tetraen-20-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
SMILESCOC(=O)CC(O)(CCCC(C)(C)O)C(=O)O[C@@H]1/C(OC)=C\CCCCN2CCc3cc4c(cc3[C@H]1C2)OCO4
InChIInChI=1S/C30H43NO9/c1-29(2,34)11-8-12-30(35,17-26(32)37-4)28(33)40-27-22-18-31(13-7-5-6-9-23(27)36-3)14-10-20-15-24-25(16-21(20)22)39-19-38-24/h9,15-16,22,27,34-35H,5-8,10-14,17-19H2,1-4H3/b23-9+/t22-,27+,30?/m1/s1
InChIKeyLRVLHTXMYKRIJX-HPBHAOSKSA-N
XLogP3.22
TPSA123.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.67
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-O-[(1S,18E,20S)-19-methoxy-5,7-dioxa-13-azatetracyclo[11.7.1.02,10.04,8]henicosa-2,4(8),9,18-tetraen-20-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(1S,18E,20S)-19-methoxy-5,7-dioxa-13-azatetracyclo[11.7.1.02,10.04,8]henicosa-2,4(8),9,18-tetraen-20-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate?
The IUPAC name of 1-O-[(1S,18E,20S)-19-methoxy-5,7-dioxa-13-azatetracyclo[11.7.1.02,10.04,8]henicosa-2,4(8),9,18-tetraen-20-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (CID 139355395) is 1-O-[(1S,18E,20S)-19-methoxy-5,7-dioxa-13-azatetracyclo[11.7.1.02,10.04,8]henicosa-2,4(8),9,18-tetraen-20-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate.
What is the SMILES notation for 1-O-[(1S,18E,20S)-19-methoxy-5,7-dioxa-13-azatetracyclo[11.7.1.02,10.04,8]henicosa-2,4(8),9,18-tetraen-20-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate?
The canonical SMILES for 1-O-[(1S,18E,20S)-19-methoxy-5,7-dioxa-13-azatetracyclo[11.7.1.02,10.04,8]henicosa-2,4(8),9,18-tetraen-20-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate is COC(=O)CC(O)(CCCC(C)(C)O)C(=O)O[C@@H]1/C(OC)=C\CCCCN2CCc3cc4c(cc3[C@H]1C2)OCO4.
What is the InChIKey of 1-O-[(1S,18E,20S)-19-methoxy-5,7-dioxa-13-azatetracyclo[11.7.1.02,10.04,8]henicosa-2,4(8),9,18-tetraen-20-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate?
The InChIKey is LRVLHTXMYKRIJX-HPBHAOSKSA-N. The full InChI is InChI=1S/C30H43NO9/c1-29(2,34)11-8-12-30(35,17-26(32)37-4)28(33)40-27-22-18-31(13-7-5-6-9-23(27)36-3)14-10-20-15-24-25(16-21(20)22)39-19-38-24/h9,15-16,22,27,34-35H,5-8,10-14,17-19H2,1-4H3/b23-9+/t22-,27+,30?/m1/s1.
What are the key properties of 1-O-[(1S,18E,20S)-19-methoxy-5,7-dioxa-13-azatetracyclo[11.7.1.02,10.04,8]henicosa-2,4(8),9,18-tetraen-20-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate?
1-O-[(1S,18E,20S)-19-methoxy-5,7-dioxa-13-azatetracyclo[11.7.1.02,10.04,8]henicosa-2,4(8),9,18-tetraen-20-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate has a molecular weight of 561.67 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(1S,18E,20S)-19-methoxy-5,7-dioxa-13-azatetracyclo[11.7.1.02,10.04,8]henicosa-2,4(8),9,18-tetraen-20-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate is sourced from PubChem (CID 139355395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).