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 (2S)-2-(2-bromo-2-methylpentan-3-yl)-2-hydroxybutanedioate

C29H38BrNO8 — CID 70836033

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 (2S)-2-(2-bromo-2-methylpentan-3-yl)-2-hydroxybutanedioate
SMILESCCC(C(C)(C)Br)[C@@](O)(CC(=O)OC)C(=O)OC1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
InChIInChI=1S/C29H38BrNO8/c1-6-22(27(2,3)30)29(34,15-23(32)36-5)26(33)39-25-21(35-4)14-28-9-7-10-31(28)11-8-17-12-19-20(38-16-37-19)13-18(17)24(25)28/h12-14,22,24-25,34H,6-11,15-16H2,1-5H3/t22?,24-,25?,28+,29+/m1/s1
InChIKeyWJGCTLWMHLVENE-NLBFCHKGSA-N
MW608.53 g/mol
LogP3.84
Rot. Bonds8

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 (2S)-2-(2-bromo-2-methylpentan-3-yl)-2-hydroxybutanedioate

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 (2S)-2-(2-bromo-2-methylpentan-3-yl)-2-hydroxybutanedioate (PubChem CID 70836033) has the molecular formula C29H38BrNO8 and a molecular weight of 608.53 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 (2S)-2-(2-bromo-2-methylpentan-3-yl)-2-hydroxybutanedioate.

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 (2S)-2-(2-bromo-2-methylpentan-3-yl)-2-hydroxybutanedioate
PubChem CID70836033
Molecular FormulaC29H38BrNO8
Molecular Weight608.53 g/mol
Exact Mass607.18
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 (2S)-2-(2-bromo-2-methylpentan-3-yl)-2-hydroxybutanedioate
SMILESCCC(C(C)(C)Br)[C@@](O)(CC(=O)OC)C(=O)OC1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
InChIInChI=1S/C29H38BrNO8/c1-6-22(27(2,3)30)29(34,15-23(32)36-5)26(33)39-25-21(35-4)14-28-9-7-10-31(28)11-8-17-12-19-20(38-16-37-19)13-18(17)24(25)28/h12-14,22,24-25,34H,6-11,15-16H2,1-5H3/t22?,24-,25?,28+,29+/m1/s1
InChIKeyWJGCTLWMHLVENE-NLBFCHKGSA-N
XLogP3.84
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.53
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 (2S)-2-(2-bromo-2-methylpentan-3-yl)-2-hydroxybutanedioate with MolForge

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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 (2S)-2-(2-bromo-2-methylpentan-3-yl)-2-hydroxybutanedioate?
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 (2S)-2-(2-bromo-2-methylpentan-3-yl)-2-hydroxybutanedioate (CID 70836033) 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 (2S)-2-(2-bromo-2-methylpentan-3-yl)-2-hydroxybutanedioate.
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 (2S)-2-(2-bromo-2-methylpentan-3-yl)-2-hydroxybutanedioate?
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 (2S)-2-(2-bromo-2-methylpentan-3-yl)-2-hydroxybutanedioate is CCC(C(C)(C)Br)[C@@](O)(CC(=O)OC)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 (2S)-2-(2-bromo-2-methylpentan-3-yl)-2-hydroxybutanedioate?
The InChIKey is WJGCTLWMHLVENE-NLBFCHKGSA-N. The full InChI is InChI=1S/C29H38BrNO8/c1-6-22(27(2,3)30)29(34,15-23(32)36-5)26(33)39-25-21(35-4)14-28-9-7-10-31(28)11-8-17-12-19-20(38-16-37-19)13-18(17)24(25)28/h12-14,22,24-25,34H,6-11,15-16H2,1-5H3/t22?,24-,25?,28+,29+/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 (2S)-2-(2-bromo-2-methylpentan-3-yl)-2-hydroxybutanedioate?
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 (2S)-2-(2-bromo-2-methylpentan-3-yl)-2-hydroxybutanedioate has a molecular weight of 608.53 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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 (2S)-2-(2-bromo-2-methylpentan-3-yl)-2-hydroxybutanedioate is sourced from PubChem (CID 70836033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).