1-O-[(2S)-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-(2-methylpropyl) (2R)-2-hydroxybutanedioate

C26H33NO8 — CID 71163479

IUPAC1-O-[(2S)-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-(2-methylpropyl) (2R)-2-hydroxybutanedioate
SMILESCOC1=CC23CCCN2CCc2cc4c(cc2[C@@H]3C1OC(=O)[C@H](O)CC(=O)OCC(C)C)OCO4
InChIInChI=1S/C26H33NO8/c1-15(2)13-32-22(29)11-18(28)25(30)35-24-21(31-3)12-26-6-4-7-27(26)8-5-16-9-19-20(34-14-33-19)10-17(16)23(24)26/h9-10,12,15,18,23-24,28H,4-8,11,13-14H2,1-3H3/t18-,23-,24?,26?/m1/s1
InChIKeyPATFWCVYXYBMCN-BTHUFJBLSA-N
MW487.55 g/mol
LogP2.30
Rot. Bonds7

About 1-O-[(2S)-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-(2-methylpropyl) (2R)-2-hydroxybutanedioate

1-O-[(2S)-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-(2-methylpropyl) (2R)-2-hydroxybutanedioate (PubChem CID 71163479) has the molecular formula C26H33NO8 and a molecular weight of 487.55 g/mol. Its IUPAC name is 1-O-[(2S)-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-(2-methylpropyl) (2R)-2-hydroxybutanedioate.

Molecular Properties

Compound Name1-O-[(2S)-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-(2-methylpropyl) (2R)-2-hydroxybutanedioate
PubChem CID71163479
Molecular FormulaC26H33NO8
Molecular Weight487.55 g/mol
Exact Mass487.22
IUPAC Name1-O-[(2S)-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-(2-methylpropyl) (2R)-2-hydroxybutanedioate
SMILESCOC1=CC23CCCN2CCc2cc4c(cc2[C@@H]3C1OC(=O)[C@H](O)CC(=O)OCC(C)C)OCO4
InChIInChI=1S/C26H33NO8/c1-15(2)13-32-22(29)11-18(28)25(30)35-24-21(31-3)12-26-6-4-7-27(26)8-5-16-9-19-20(34-14-33-19)10-17(16)23(24)26/h9-10,12,15,18,23-24,28H,4-8,11,13-14H2,1-3H3/t18-,23-,24?,26?/m1/s1
InChIKeyPATFWCVYXYBMCN-BTHUFJBLSA-N
XLogP2.30
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-O-[(2S)-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-(2-methylpropyl) (2R)-2-hydroxybutanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(2S)-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-(2-methylpropyl) (2R)-2-hydroxybutanedioate?
The IUPAC name of 1-O-[(2S)-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-(2-methylpropyl) (2R)-2-hydroxybutanedioate (CID 71163479) is 1-O-[(2S)-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-(2-methylpropyl) (2R)-2-hydroxybutanedioate.
What is the SMILES notation for 1-O-[(2S)-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-(2-methylpropyl) (2R)-2-hydroxybutanedioate?
The canonical SMILES for 1-O-[(2S)-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-(2-methylpropyl) (2R)-2-hydroxybutanedioate is COC1=CC23CCCN2CCc2cc4c(cc2[C@@H]3C1OC(=O)[C@H](O)CC(=O)OCC(C)C)OCO4.
What is the InChIKey of 1-O-[(2S)-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-(2-methylpropyl) (2R)-2-hydroxybutanedioate?
The InChIKey is PATFWCVYXYBMCN-BTHUFJBLSA-N. The full InChI is InChI=1S/C26H33NO8/c1-15(2)13-32-22(29)11-18(28)25(30)35-24-21(31-3)12-26-6-4-7-27(26)8-5-16-9-19-20(34-14-33-19)10-17(16)23(24)26/h9-10,12,15,18,23-24,28H,4-8,11,13-14H2,1-3H3/t18-,23-,24?,26?/m1/s1.
What are the key properties of 1-O-[(2S)-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-(2-methylpropyl) (2R)-2-hydroxybutanedioate?
1-O-[(2S)-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-(2-methylpropyl) (2R)-2-hydroxybutanedioate has a molecular weight of 487.55 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2S)-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-(2-methylpropyl) (2R)-2-hydroxybutanedioate is sourced from PubChem (CID 71163479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).