(2S)-7-[[(1S,12S,14R)-9-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-4,7-dioxo-2-propan-2-ylheptanoic acid

C26H33NO7 — CID 58235476

IUPAC(2S)-7-[[(1S,12S,14R)-9-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-4,7-dioxo-2-propan-2-ylheptanoic acid
SMILESCC(C)[C@H](CC(=O)CCC(=O)O[C@H]1C=C[C@@]23CCN(C)Cc4ccc(O)c(c42)O[C@H]3C1)C(=O)O
InChIInChI=1S/C26H33NO7/c1-15(2)19(25(31)32)12-17(28)5-7-22(30)33-18-8-9-26-10-11-27(3)14-16-4-6-20(29)24(23(16)26)34-21(26)13-18/h4,6,8-9,15,18-19,21,29H,5,7,10-14H2,1-3H3,(H,31,32)/t18-,19-,21-,26-/m0/s1
InChIKeyYFSIOTCSUUUWCD-RLSOBNFESA-N
MW471.55 g/mol
LogP3.19
Rot. Bonds8

About (2S)-7-[[(1S,12S,14R)-9-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-4,7-dioxo-2-propan-2-ylheptanoic acid

(2S)-7-[[(1S,12S,14R)-9-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-4,7-dioxo-2-propan-2-ylheptanoic acid (PubChem CID 58235476) has the molecular formula C26H33NO7 and a molecular weight of 471.55 g/mol. Its IUPAC name is (2S)-7-[[(1S,12S,14R)-9-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-4,7-dioxo-2-propan-2-ylheptanoic acid.

Molecular Properties

Compound Name(2S)-7-[[(1S,12S,14R)-9-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-4,7-dioxo-2-propan-2-ylheptanoic acid
PubChem CID58235476
Molecular FormulaC26H33NO7
Molecular Weight471.55 g/mol
Exact Mass471.23
IUPAC Name(2S)-7-[[(1S,12S,14R)-9-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-4,7-dioxo-2-propan-2-ylheptanoic acid
SMILESCC(C)[C@H](CC(=O)CCC(=O)O[C@H]1C=C[C@@]23CCN(C)Cc4ccc(O)c(c42)O[C@H]3C1)C(=O)O
InChIInChI=1S/C26H33NO7/c1-15(2)19(25(31)32)12-17(28)5-7-22(30)33-18-8-9-26-10-11-27(3)14-16-4-6-20(29)24(23(16)26)34-21(26)13-18/h4,6,8-9,15,18-19,21,29H,5,7,10-14H2,1-3H3,(H,31,32)/t18-,19-,21-,26-/m0/s1
InChIKeyYFSIOTCSUUUWCD-RLSOBNFESA-N
XLogP3.19
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-7-[[(1S,12S,14R)-9-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-4,7-dioxo-2-propan-2-ylheptanoic acid with MolForge

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Related Compounds

(2S)-7-[[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-4,7-dioxo-2-propan-2-ylheptanoic acid
CID 58235459
[(1S,12S,14R)-9-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N-naphthalen-1-ylcarbamate
CID 10203755
[(12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] propanoate
CID 16667186
5-O-tert-butyl 1-O-[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] pentanedioate
CID 58235480
[(12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (4E,7E,10E,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 16666594
[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] 2-amino-3-methylbutanoate
CID 70368425
2-[[4-[[(1S,12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 70368510
[(12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 44594954
N-[(2R)-1-[[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid
CID 58235497
[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N-(1-phenylethyl)carbamate
CID 58027987
[(1S,12S,14R)-4-ethyl-9-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N,N-diethylcarbamate
CID 10200175
(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;2-methylpropanoic acid
CID 68657756

Frequently Asked Questions

What is the IUPAC name of (2S)-7-[[(1S,12S,14R)-9-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-4,7-dioxo-2-propan-2-ylheptanoic acid?
The IUPAC name of (2S)-7-[[(1S,12S,14R)-9-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-4,7-dioxo-2-propan-2-ylheptanoic acid (CID 58235476) is (2S)-7-[[(1S,12S,14R)-9-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-4,7-dioxo-2-propan-2-ylheptanoic acid.
What is the SMILES notation for (2S)-7-[[(1S,12S,14R)-9-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-4,7-dioxo-2-propan-2-ylheptanoic acid?
The canonical SMILES for (2S)-7-[[(1S,12S,14R)-9-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-4,7-dioxo-2-propan-2-ylheptanoic acid is CC(C)[C@H](CC(=O)CCC(=O)O[C@H]1C=C[C@@]23CCN(C)Cc4ccc(O)c(c42)O[C@H]3C1)C(=O)O.
What is the InChIKey of (2S)-7-[[(1S,12S,14R)-9-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-4,7-dioxo-2-propan-2-ylheptanoic acid?
The InChIKey is YFSIOTCSUUUWCD-RLSOBNFESA-N. The full InChI is InChI=1S/C26H33NO7/c1-15(2)19(25(31)32)12-17(28)5-7-22(30)33-18-8-9-26-10-11-27(3)14-16-4-6-20(29)24(23(16)26)34-21(26)13-18/h4,6,8-9,15,18-19,21,29H,5,7,10-14H2,1-3H3,(H,31,32)/t18-,19-,21-,26-/m0/s1.
What are the key properties of (2S)-7-[[(1S,12S,14R)-9-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-4,7-dioxo-2-propan-2-ylheptanoic acid?
(2S)-7-[[(1S,12S,14R)-9-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-4,7-dioxo-2-propan-2-ylheptanoic acid has a molecular weight of 471.55 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-[[(1S,12S,14R)-9-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-4,7-dioxo-2-propan-2-ylheptanoic acid is sourced from PubChem (CID 58235476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).