4-[5-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]furan-2-yl]-2-hydroxybenzoic acid

C28H29NO6 — CID 110166529

IUPAC4-[5-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]furan-2-yl]-2-hydroxybenzoic acid
SMILESCC1(C)Oc2ccccc2[C@H]2O[C@H]3CCN(Cc4ccc(-c5ccc(C(=O)O)c(O)c5)o4)[C@@H]3C[C@@H]21
InChIInChI=1S/C28H29NO6/c1-28(2)20-14-21-25(34-26(20)19-5-3-4-6-24(19)35-28)11-12-29(21)15-17-8-10-23(33-17)16-7-9-18(27(31)32)22(30)13-16/h3-10,13,20-21,25-26,30H,11-12,14-15H2,1-2H3,(H,31,32)/t20-,21+,25-,26+/m0/s1
InChIKeyZVEHVHCWVQPPFV-LHYMKVENSA-N
MW475.54 g/mol
LogP5.24
Rot. Bonds4

About 4-[5-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]furan-2-yl]-2-hydroxybenzoic acid

4-[5-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]furan-2-yl]-2-hydroxybenzoic acid (PubChem CID 110166529) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is 4-[5-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]furan-2-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[5-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]furan-2-yl]-2-hydroxybenzoic acid
PubChem CID110166529
Molecular FormulaC28H29NO6
Molecular Weight475.54 g/mol
Exact Mass475.20
IUPAC Name4-[5-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]furan-2-yl]-2-hydroxybenzoic acid
SMILESCC1(C)Oc2ccccc2[C@H]2O[C@H]3CCN(Cc4ccc(-c5ccc(C(=O)O)c(O)c5)o4)[C@@H]3C[C@@H]21
InChIInChI=1S/C28H29NO6/c1-28(2)20-14-21-25(34-26(20)19-5-3-4-6-24(19)35-28)11-12-29(21)15-17-8-10-23(33-17)16-7-9-18(27(31)32)22(30)13-16/h3-10,13,20-21,25-26,30H,11-12,14-15H2,1-2H3,(H,31,32)/t20-,21+,25-,26+/m0/s1
InChIKeyZVEHVHCWVQPPFV-LHYMKVENSA-N
XLogP5.24
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[5-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]furan-2-yl]-2-hydroxybenzoic acid with MolForge

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Related Compounds

5-[[(1S,10S,12S,17S)-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-13-yl]methyl]-2-hydroxy-3-methylbenzoic acid
CID 110147901
(E)-3-[4-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]phenyl]prop-2-enoic acid
CID 110166543
1-[(1R,10R,12R,16R)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-2-(methylamino)ethanone
CID 110144168
2-[(1S,10S,12R,16S)-6-hydroxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]acetic acid
CID 110147562
2-[4-[[(1S,10S,12S,17S)-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-13-yl]methyl]phenoxy]acetic acid
CID 110147854
[(1R,10R,12R,16R)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-(3-methyl-2-pyridinyl)methanone
CID 110144218
2-[[2-[(1S,10S,12R,16S)-6-hydroxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]acetyl]amino]benzoic acid
CID 110147929
4-[[2-[(1S,10S,12S,17S)-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-13-yl]acetyl]amino]benzoic acid
CID 110147921
3-[[(1S,10S,12S,17S)-5-hydroxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]methyl]benzoic acid
CID 110157158
4-[5-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]furan-2-yl]-2-hydroxybenzoic acid
CID 155988650
3-[[2-[(1R,10R,12R,17R)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]acetyl]amino]benzoic acid
CID 110147946
2-[2-[(1R,10R,12S,17R)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-2-oxoethoxy]acetic acid
CID 110160232

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]furan-2-yl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[5-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]furan-2-yl]-2-hydroxybenzoic acid (CID 110166529) is 4-[5-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]furan-2-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[5-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]furan-2-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[5-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]furan-2-yl]-2-hydroxybenzoic acid is CC1(C)Oc2ccccc2[C@H]2O[C@H]3CCN(Cc4ccc(-c5ccc(C(=O)O)c(O)c5)o4)[C@@H]3C[C@@H]21.
What is the InChIKey of 4-[5-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]furan-2-yl]-2-hydroxybenzoic acid?
The InChIKey is ZVEHVHCWVQPPFV-LHYMKVENSA-N. The full InChI is InChI=1S/C28H29NO6/c1-28(2)20-14-21-25(34-26(20)19-5-3-4-6-24(19)35-28)11-12-29(21)15-17-8-10-23(33-17)16-7-9-18(27(31)32)22(30)13-16/h3-10,13,20-21,25-26,30H,11-12,14-15H2,1-2H3,(H,31,32)/t20-,21+,25-,26+/m0/s1.
What are the key properties of 4-[5-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]furan-2-yl]-2-hydroxybenzoic acid?
4-[5-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]furan-2-yl]-2-hydroxybenzoic acid has a molecular weight of 475.54 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]furan-2-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 110166529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).