1-O-[(2S,3S,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 (2R)-2-hydroxy-2-(4-methylpentyl)butanedioate

C29H39NO8 — CID 15287242

IUPAC1-O-[(2S,3S,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 (2R)-2-hydroxy-2-(4-methylpentyl)butanedioate
SMILESCOC(=O)C[C@](O)(CCCC(C)C)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
InChIInChI=1S/C29H39NO8/c1-18(2)7-5-10-29(33,16-24(31)35-4)27(32)38-26-23(34-3)15-28-9-6-11-30(28)12-8-19-13-21-22(37-17-36-21)14-20(19)25(26)28/h13-15,18,25-26,33H,5-12,16-17H2,1-4H3/t25-,26-,28+,29-/m1/s1
InChIKeyPWVLSBZKROUYKM-PPTZAKONSA-N
MW529.63 g/mol
LogP3.47
Rot. Bonds9

About 1-O-[(2S,3S,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 (2R)-2-hydroxy-2-(4-methylpentyl)butanedioate

1-O-[(2S,3S,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 (2R)-2-hydroxy-2-(4-methylpentyl)butanedioate (PubChem CID 15287242) has the molecular formula C29H39NO8 and a molecular weight of 529.63 g/mol. Its IUPAC name is 1-O-[(2S,3S,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 (2R)-2-hydroxy-2-(4-methylpentyl)butanedioate.

Molecular Properties

Compound Name1-O-[(2S,3S,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 (2R)-2-hydroxy-2-(4-methylpentyl)butanedioate
PubChem CID15287242
Molecular FormulaC29H39NO8
Molecular Weight529.63 g/mol
Exact Mass529.27
IUPAC Name1-O-[(2S,3S,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 (2R)-2-hydroxy-2-(4-methylpentyl)butanedioate
SMILESCOC(=O)C[C@](O)(CCCC(C)C)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
InChIInChI=1S/C29H39NO8/c1-18(2)7-5-10-29(33,16-24(31)35-4)27(32)38-26-23(34-3)15-28-9-6-11-30(28)12-8-19-13-21-22(37-17-36-21)14-20(19)25(26)28/h13-15,18,25-26,33H,5-12,16-17H2,1-4H3/t25-,26-,28+,29-/m1/s1
InChIKeyPWVLSBZKROUYKM-PPTZAKONSA-N
XLogP3.47
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-O-[(2S,3S,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 (2R)-2-hydroxy-2-(4-methylpentyl)butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(2S,3S,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 (2R)-2-hydroxy-2-(4-methylpentyl)butanedioate?
The IUPAC name of 1-O-[(2S,3S,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 (2R)-2-hydroxy-2-(4-methylpentyl)butanedioate (CID 15287242) is 1-O-[(2S,3S,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 (2R)-2-hydroxy-2-(4-methylpentyl)butanedioate.
What is the SMILES notation for 1-O-[(2S,3S,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 (2R)-2-hydroxy-2-(4-methylpentyl)butanedioate?
The canonical SMILES for 1-O-[(2S,3S,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 (2R)-2-hydroxy-2-(4-methylpentyl)butanedioate is COC(=O)C[C@](O)(CCCC(C)C)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4.
What is the InChIKey of 1-O-[(2S,3S,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 (2R)-2-hydroxy-2-(4-methylpentyl)butanedioate?
The InChIKey is PWVLSBZKROUYKM-PPTZAKONSA-N. The full InChI is InChI=1S/C29H39NO8/c1-18(2)7-5-10-29(33,16-24(31)35-4)27(32)38-26-23(34-3)15-28-9-6-11-30(28)12-8-19-13-21-22(37-17-36-21)14-20(19)25(26)28/h13-15,18,25-26,33H,5-12,16-17H2,1-4H3/t25-,26-,28+,29-/m1/s1.
What are the key properties of 1-O-[(2S,3S,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 (2R)-2-hydroxy-2-(4-methylpentyl)butanedioate?
1-O-[(2S,3S,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 (2R)-2-hydroxy-2-(4-methylpentyl)butanedioate has a molecular weight of 529.63 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2S,3S,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 (2R)-2-hydroxy-2-(4-methylpentyl)butanedioate is sourced from PubChem (CID 15287242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).