2-[(2S)-2-[[(6S)-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]oxycarbonyl]-6,6-dimethyloxan-2-yl]acetic acid

C28H35NO8 — CID 142136813

IUPAC2-[(2S)-2-[[(6S)-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]oxycarbonyl]-6,6-dimethyloxan-2-yl]acetic acid
SMILESCOC1=C[C@@]23CCCN2CCc2cc4c(cc2C3C1OC(=O)[C@@]1(CC(=O)O)CCCC(C)(C)O1)OCO4
InChIInChI=1S/C28H35NO8/c1-26(2)7-4-9-28(37-26,15-22(30)31)25(32)36-24-21(33-3)14-27-8-5-10-29(27)11-6-17-12-19-20(35-16-34-19)13-18(17)23(24)27/h12-14,23-24H,4-11,15-16H2,1-3H3,(H,30,31)/t23?,24?,27-,28+/m1/s1
InChIKeyCONCPGUWFPOUDL-KXOSSASBSA-N
MW513.59 g/mol
LogP3.54
Rot. Bonds5

About 2-[(2S)-2-[[(6S)-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]oxycarbonyl]-6,6-dimethyloxan-2-yl]acetic acid

2-[(2S)-2-[[(6S)-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]oxycarbonyl]-6,6-dimethyloxan-2-yl]acetic acid (PubChem CID 142136813) has the molecular formula C28H35NO8 and a molecular weight of 513.59 g/mol. Its IUPAC name is 2-[(2S)-2-[[(6S)-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]oxycarbonyl]-6,6-dimethyloxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-2-[[(6S)-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]oxycarbonyl]-6,6-dimethyloxan-2-yl]acetic acid
PubChem CID142136813
Molecular FormulaC28H35NO8
Molecular Weight513.59 g/mol
Exact Mass513.24
IUPAC Name2-[(2S)-2-[[(6S)-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]oxycarbonyl]-6,6-dimethyloxan-2-yl]acetic acid
SMILESCOC1=C[C@@]23CCCN2CCc2cc4c(cc2C3C1OC(=O)[C@@]1(CC(=O)O)CCCC(C)(C)O1)OCO4
InChIInChI=1S/C28H35NO8/c1-26(2)7-4-9-28(37-26,15-22(30)31)25(32)36-24-21(33-3)14-27-8-5-10-29(27)11-6-17-12-19-20(35-16-34-19)13-18(17)23(24)27/h12-14,23-24H,4-11,15-16H2,1-3H3,(H,30,31)/t23?,24?,27-,28+/m1/s1
InChIKeyCONCPGUWFPOUDL-KXOSSASBSA-N
XLogP3.54
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(2S)-2-[[(6S)-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]oxycarbonyl]-6,6-dimethyloxan-2-yl]acetic acid with MolForge

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Related Compounds

2-[(2R)-6,6-dimethyl-2-[[(2S,6R)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]oxan-2-yl]acetic acid
CID 158844087
(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) (2S)-2-(2-tert-butylsulfanyl-2-oxoethyl)-6,6-dimethyloxane-2-carboxylate
CID 142136825
[(2S,6R)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-6,6-dimethyl-2-(2-oxo-2-propan-2-yloxyethyl)oxane-2-carboxylate
CID 158844089
[(2S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-6,6-dimethyl-2-(2-oxo-2-propan-2-yloxyethyl)oxane-2-carboxylate
CID 91408004
[(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-(2-tert-butylsulfanyl-2-oxoethyl)-6,6-dimethyloxane-2-carboxylate
CID 59070862
[(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-6,6-dimethyl-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]oxane-2-carboxylate
CID 59070889
[(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] (2S)-2-methyl-4-oxooxetane-2-carboxylate
CID 44547096
[(2R,3R,6S)-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] (2S)-2-hydroxypropanoate
CID 172915066
1-O-ethyl 2-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] oxalate
CID 90674459
[(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] 1,3-dimethylaziridine-2-carboxylate
CID 59091382
[(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] (2S)-2,4-dihydroxy-2,4-dimethylpentanoate
CID 71163476
(3R)-3,6-dihydroxy-3-[[(2S,3S,6S)-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]oxycarbonyl]-6-methylheptanoic acid
CID 163069489

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[(6S)-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]oxycarbonyl]-6,6-dimethyloxan-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-2-[[(6S)-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]oxycarbonyl]-6,6-dimethyloxan-2-yl]acetic acid (CID 142136813) is 2-[(2S)-2-[[(6S)-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]oxycarbonyl]-6,6-dimethyloxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-2-[[(6S)-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]oxycarbonyl]-6,6-dimethyloxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-2-[[(6S)-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]oxycarbonyl]-6,6-dimethyloxan-2-yl]acetic acid is COC1=C[C@@]23CCCN2CCc2cc4c(cc2C3C1OC(=O)[C@@]1(CC(=O)O)CCCC(C)(C)O1)OCO4.
What is the InChIKey of 2-[(2S)-2-[[(6S)-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]oxycarbonyl]-6,6-dimethyloxan-2-yl]acetic acid?
The InChIKey is CONCPGUWFPOUDL-KXOSSASBSA-N. The full InChI is InChI=1S/C28H35NO8/c1-26(2)7-4-9-28(37-26,15-22(30)31)25(32)36-24-21(33-3)14-27-8-5-10-29(27)11-6-17-12-19-20(35-16-34-19)13-18(17)23(24)27/h12-14,23-24H,4-11,15-16H2,1-3H3,(H,30,31)/t23?,24?,27-,28+/m1/s1.
What are the key properties of 2-[(2S)-2-[[(6S)-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]oxycarbonyl]-6,6-dimethyloxan-2-yl]acetic acid?
2-[(2S)-2-[[(6S)-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]oxycarbonyl]-6,6-dimethyloxan-2-yl]acetic acid has a molecular weight of 513.59 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[(6S)-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]oxycarbonyl]-6,6-dimethyloxan-2-yl]acetic acid is sourced from PubChem (CID 142136813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).