4-[(1S,10S,12R,17S)-5-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carbonyl]benzoic acid

C26H29NO6 — CID 110147799

IUPAC4-[(1S,10S,12R,17S)-5-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carbonyl]benzoic acid
SMILESCOc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)c4ccc(C(=O)O)cc4)CC[C@@H]3O[C@H]21
InChIInChI=1S/C26H29NO6/c1-26(2)20-12-17-14-27(24(28)15-4-6-16(7-5-15)25(29)30)11-10-21(17)32-23(20)19-9-8-18(31-3)13-22(19)33-26/h4-9,13,17,20-21,23H,10-12,14H2,1-3H3,(H,29,30)/t17-,20+,21+,23-/m1/s1
InChIKeyVYJHPANMCHAGGC-SPAWWWTRSA-N
MW451.52 g/mol
LogP4.17
Rot. Bonds3

About 4-[(1S,10S,12R,17S)-5-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carbonyl]benzoic acid

4-[(1S,10S,12R,17S)-5-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carbonyl]benzoic acid (PubChem CID 110147799) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is 4-[(1S,10S,12R,17S)-5-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S,10S,12R,17S)-5-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carbonyl]benzoic acid
PubChem CID110147799
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Name4-[(1S,10S,12R,17S)-5-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carbonyl]benzoic acid
SMILESCOc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)c4ccc(C(=O)O)cc4)CC[C@@H]3O[C@H]21
InChIInChI=1S/C26H29NO6/c1-26(2)20-12-17-14-27(24(28)15-4-6-16(7-5-15)25(29)30)11-10-21(17)32-23(20)19-9-8-18(31-3)13-22(19)33-26/h4-9,13,17,20-21,23H,10-12,14H2,1-3H3,(H,29,30)/t17-,20+,21+,23-/m1/s1
InChIKeyVYJHPANMCHAGGC-SPAWWWTRSA-N
XLogP4.17
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(1S,10S,12R,17S)-5-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carbonyl]benzoic acid with MolForge

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Related Compounds

5-[(1R,10R,12S,17R)-5-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 110157192
(2S)-2-amino-1-[(1R,10R,12S,17R)-5-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]butan-1-one
CID 110144373
N-[(2R)-1-[(1R,10R,12S,17R)-5-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-1-oxopropan-2-yl]acetamide
CID 110144395
N-[(2S)-1-[(1S,10S,12R,17S)-5-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide
CID 110144495
tert-butyl N-[(2R)-1-[(1R,10R,12S,17R)-5-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 110144617
3,3-dimethyl-5-oxo-5-[(1R,10R,12S,17R)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]pentanoic acid
CID 110147784
1-[(1R,10R,12S,17R)-9,9-dimethyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]ethanone
CID 110144307
[(2R,3aR,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(3-methoxyphenyl)methanone
CID 133137687
2-[2-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene-14-carbonyl]phenoxy]acetic acid
CID 110148029
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
3-[[(1R,10R,12R,17R)-5-hydroxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]methyl]benzoic acid
CID 110147665
2-[3-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carbonyl]phenoxy]acetic acid
CID 110147979

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,10S,12R,17S)-5-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carbonyl]benzoic acid?
The IUPAC name of 4-[(1S,10S,12R,17S)-5-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carbonyl]benzoic acid (CID 110147799) is 4-[(1S,10S,12R,17S)-5-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carbonyl]benzoic acid.
What is the SMILES notation for 4-[(1S,10S,12R,17S)-5-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carbonyl]benzoic acid?
The canonical SMILES for 4-[(1S,10S,12R,17S)-5-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carbonyl]benzoic acid is COc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)c4ccc(C(=O)O)cc4)CC[C@@H]3O[C@H]21.
What is the InChIKey of 4-[(1S,10S,12R,17S)-5-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carbonyl]benzoic acid?
The InChIKey is VYJHPANMCHAGGC-SPAWWWTRSA-N. The full InChI is InChI=1S/C26H29NO6/c1-26(2)20-12-17-14-27(24(28)15-4-6-16(7-5-15)25(29)30)11-10-21(17)32-23(20)19-9-8-18(31-3)13-22(19)33-26/h4-9,13,17,20-21,23H,10-12,14H2,1-3H3,(H,29,30)/t17-,20+,21+,23-/m1/s1.
What are the key properties of 4-[(1S,10S,12R,17S)-5-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carbonyl]benzoic acid?
4-[(1S,10S,12R,17S)-5-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carbonyl]benzoic acid has a molecular weight of 451.52 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,10S,12R,17S)-5-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carbonyl]benzoic acid is sourced from PubChem (CID 110147799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).