[(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)-2-ethenyl-2,6-dihydroxy-6-methylheptanoate

C28H37NO6 — CID 91194643

IUPAC[(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)-2-ethenyl-2,6-dihydroxy-6-methylheptanoate
SMILESC=C[C@](O)(CCCC(C)(C)O)C(=O)OC1C(C)=CC23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
InChIInChI=1S/C28H37NO6/c1-5-28(32,11-6-9-26(3,4)31)25(30)35-24-18(2)16-27-10-7-12-29(27)13-8-19-14-21-22(34-17-33-21)15-20(19)23(24)27/h5,14-16,23-24,31-32H,1,6-13,17H2,2-4H3/t23-,24?,27?,28+/m1/s1
InChIKeyDRZGQGQCBHDZHU-MMPZPBDWSA-N
MW483.61 g/mol
LogP3.62
Rot. Bonds7

About [(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)-2-ethenyl-2,6-dihydroxy-6-methylheptanoate

[(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)-2-ethenyl-2,6-dihydroxy-6-methylheptanoate (PubChem CID 91194643) has the molecular formula C28H37NO6 and a molecular weight of 483.61 g/mol. Its IUPAC name is [(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)-2-ethenyl-2,6-dihydroxy-6-methylheptanoate.

Molecular Properties

Compound Name[(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)-2-ethenyl-2,6-dihydroxy-6-methylheptanoate
PubChem CID91194643
Molecular FormulaC28H37NO6
Molecular Weight483.61 g/mol
Exact Mass483.26
IUPAC Name[(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)-2-ethenyl-2,6-dihydroxy-6-methylheptanoate
SMILESC=C[C@](O)(CCCC(C)(C)O)C(=O)OC1C(C)=CC23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
InChIInChI=1S/C28H37NO6/c1-5-28(32,11-6-9-26(3,4)31)25(30)35-24-18(2)16-27-10-7-12-29(27)13-8-19-14-21-22(34-17-33-21)15-20(19)23(24)27/h5,14-16,23-24,31-32H,1,6-13,17H2,2-4H3/t23-,24?,27?,28+/m1/s1
InChIKeyDRZGQGQCBHDZHU-MMPZPBDWSA-N
XLogP3.62
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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)-2-ethenyl-2,6-dihydroxy-6-methylheptanoate with MolForge

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Related Compounds

1-O-[(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] 4-O-pent-4-enyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 59070856
1-O-[(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] 4-O-propan-2-yl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 91547664
1-O-[(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] 4-O-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 14368099
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 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 5458297
1-O-[(2S,3R)-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-hydroxy-4-methylpentyl)butanedioate
CID 138107280
[(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
4-O-ethyl 1-O-[(2S,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] (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 159101802
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-(trideuteriomethyl) 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 58980698
CID 160823737
CID 160823737
1-O-[(2S,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] 4-O-propan-2-yl (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 159101803
[(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-ethyl-2-hydroxypentanoate
CID 162697131
1-O-[(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] 4-O-methyl (2R,3S)-2,3-dihydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate
CID 162889265

Frequently Asked Questions

What is the IUPAC name of [(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)-2-ethenyl-2,6-dihydroxy-6-methylheptanoate?
The IUPAC name of [(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)-2-ethenyl-2,6-dihydroxy-6-methylheptanoate (CID 91194643) is [(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)-2-ethenyl-2,6-dihydroxy-6-methylheptanoate.
What is the SMILES notation for [(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)-2-ethenyl-2,6-dihydroxy-6-methylheptanoate?
The canonical SMILES for [(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)-2-ethenyl-2,6-dihydroxy-6-methylheptanoate is C=C[C@](O)(CCCC(C)(C)O)C(=O)OC1C(C)=CC23CCCN2CCc2cc4c(cc2[C@H]13)OCO4.
What is the InChIKey of [(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)-2-ethenyl-2,6-dihydroxy-6-methylheptanoate?
The InChIKey is DRZGQGQCBHDZHU-MMPZPBDWSA-N. The full InChI is InChI=1S/C28H37NO6/c1-5-28(32,11-6-9-26(3,4)31)25(30)35-24-18(2)16-27-10-7-12-29(27)13-8-19-14-21-22(34-17-33-21)15-20(19)23(24)27/h5,14-16,23-24,31-32H,1,6-13,17H2,2-4H3/t23-,24?,27?,28+/m1/s1.
What are the key properties of [(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)-2-ethenyl-2,6-dihydroxy-6-methylheptanoate?
[(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)-2-ethenyl-2,6-dihydroxy-6-methylheptanoate has a molecular weight of 483.61 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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)-2-ethenyl-2,6-dihydroxy-6-methylheptanoate is sourced from PubChem (CID 91194643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).