1-O-[(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-[(E)-4-phenylmethoxybut-2-enyl]butanedioate

C34H39NO9 — CID 166938001

IUPAC1-O-[(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-[(E)-4-phenylmethoxybut-2-enyl]butanedioate
SMILESCOC(=O)CC(O)(C/C=C/COCc1ccccc1)C(=O)OC1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
InChIInChI=1S/C34H39NO9/c1-39-28-19-33-12-8-14-35(33)15-11-24-17-26-27(43-22-42-26)18-25(24)30(33)31(28)44-32(37)34(38,20-29(36)40-2)13-6-7-16-41-21-23-9-4-3-5-10-23/h3-7,9-10,17-19,30-31,38H,8,11-16,20-22H2,1-2H3/b7-6+/t30-,31?,33+,34?/m1/s1
InChIKeyHCKBEXOQBHFOTR-FQIOCLJJSA-N
MW605.68 g/mol
LogP3.80
Rot. Bonds11

About 1-O-[(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-[(E)-4-phenylmethoxybut-2-enyl]butanedioate

1-O-[(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-[(E)-4-phenylmethoxybut-2-enyl]butanedioate (PubChem CID 166938001) has the molecular formula C34H39NO9 and a molecular weight of 605.68 g/mol. Its IUPAC name is 1-O-[(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-[(E)-4-phenylmethoxybut-2-enyl]butanedioate.

Molecular Properties

Compound Name1-O-[(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-[(E)-4-phenylmethoxybut-2-enyl]butanedioate
PubChem CID166938001
Molecular FormulaC34H39NO9
Molecular Weight605.68 g/mol
Exact Mass605.26
IUPAC Name1-O-[(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-[(E)-4-phenylmethoxybut-2-enyl]butanedioate
SMILESCOC(=O)CC(O)(C/C=C/COCc1ccccc1)C(=O)OC1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
InChIInChI=1S/C34H39NO9/c1-39-28-19-33-12-8-14-35(33)15-11-24-17-26-27(43-22-42-26)18-25(24)30(33)31(28)44-32(37)34(38,20-29(36)40-2)13-6-7-16-41-21-23-9-4-3-5-10-23/h3-7,9-10,17-19,30-31,38H,8,11-16,20-22H2,1-2H3/b7-6+/t30-,31?,33+,34?/m1/s1
InChIKeyHCKBEXOQBHFOTR-FQIOCLJJSA-N
XLogP3.80
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.68
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-O-[(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-[(E)-4-phenylmethoxybut-2-enyl]butanedioate with MolForge

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Related Compounds

Omacetaxine Mepesuccinate
CID 285033
Cephalotaxine
CID 65305
Harringtonine
CID 276389
Alkaloid C from cephalotaxus
CID 3567
Deoxyharringtonine
CID 285342
Cephalotaxine, 4-methyl 2,3-dihydroxy-2-(3-methylbutyl)butanedioate (ester)
CID 626936
Isoharringtonine
CID 73492
Cephalotaxine, 4-methyl (2R)-2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate (ester)
CID 72331
Alkaloid A from Cephalotaxus
CID 278679
Homodeoxyharringtonine
CID 15287242
O~3~-[(2R)-2,6-Dihydroxy-2-(2-methoxy-2-oxoethyl)-6-methylheptanoyl]cephalotaxine
CID 45356872
11-Hydroxycephalotaxine
CID 285343

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-[(E)-4-phenylmethoxybut-2-enyl]butanedioate?
The IUPAC name of 1-O-[(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-[(E)-4-phenylmethoxybut-2-enyl]butanedioate (CID 166938001) is 1-O-[(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-[(E)-4-phenylmethoxybut-2-enyl]butanedioate.
What is the SMILES notation for 1-O-[(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-[(E)-4-phenylmethoxybut-2-enyl]butanedioate?
The canonical SMILES for 1-O-[(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-[(E)-4-phenylmethoxybut-2-enyl]butanedioate is COC(=O)CC(O)(C/C=C/COCc1ccccc1)C(=O)OC1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4.
What is the InChIKey of 1-O-[(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-[(E)-4-phenylmethoxybut-2-enyl]butanedioate?
The InChIKey is HCKBEXOQBHFOTR-FQIOCLJJSA-N. The full InChI is InChI=1S/C34H39NO9/c1-39-28-19-33-12-8-14-35(33)15-11-24-17-26-27(43-22-42-26)18-25(24)30(33)31(28)44-32(37)34(38,20-29(36)40-2)13-6-7-16-41-21-23-9-4-3-5-10-23/h3-7,9-10,17-19,30-31,38H,8,11-16,20-22H2,1-2H3/b7-6+/t30-,31?,33+,34?/m1/s1.
What are the key properties of 1-O-[(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-[(E)-4-phenylmethoxybut-2-enyl]butanedioate?
1-O-[(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-[(E)-4-phenylmethoxybut-2-enyl]butanedioate has a molecular weight of 605.68 g/mol, XLogP of 3.80, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-[(E)-4-phenylmethoxybut-2-enyl]butanedioate is sourced from PubChem (CID 166938001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).