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

C25H35NO9 — CID 110144307

IUPAC1-[(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
SMILESCC(=O)N1CC[C@H]2O[C@H]3c4ccc(O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)cc4OC(C)(C)[C@@H]3C[C@H]2C1
InChIInChI=1S/C25H35NO9/c1-12(28)26-7-6-17-13(10-26)8-16-23(33-17)15-5-4-14(9-18(15)35-25(16,2)3)32-24-22(31)21(30)20(29)19(11-27)34-24/h4-5,9,13,16-17,19-24,27,29-31H,6-8,10-11H2,1-3H3/t13-,16+,17+,19+,20-,21-,22+,23-,24+/m0/s1
InChIKeyPBZISWKAFXUBFE-UZTIYJMISA-N
MW493.55 g/mol
LogP0.35
Rot. Bonds3

About 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

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 (PubChem CID 110144307) has the molecular formula C25H35NO9 and a molecular weight of 493.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID110144307
Molecular FormulaC25H35NO9
Molecular Weight493.55 g/mol
Exact Mass493.23
IUPAC Name1-[(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
SMILESCC(=O)N1CC[C@H]2O[C@H]3c4ccc(O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)cc4OC(C)(C)[C@@H]3C[C@H]2C1
InChIInChI=1S/C25H35NO9/c1-12(28)26-7-6-17-13(10-26)8-16-23(33-17)15-5-4-14(9-18(15)35-25(16,2)3)32-24-22(31)21(30)20(29)19(11-27)34-24/h4-5,9,13,16-17,19-24,27,29-31H,6-8,10-11H2,1-3H3/t13-,16+,17+,19+,20-,21-,22+,23-,24+/m0/s1
InChIKeyPBZISWKAFXUBFE-UZTIYJMISA-N
XLogP0.35
TPSA138.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
(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-[(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
(2R)-2-amino-3-methyl-1-[(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]butan-1-one
CID 110144389
N-[6-oxo-6-[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]hexyl]acetamide
CID 110147839
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
benzyl N-[(2S)-1-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 110076212
[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] acetate
CID 162885041
15-(4-acetylphenyl)-9,9-dimethyl-5-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione
CID 174236927
1-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 91496230
(8R,9S,13S,14S)-13-methyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 54417088

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CC[C@H]2O[C@H]3c4ccc(O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)cc4OC(C)(C)[C@@H]3C[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is PBZISWKAFXUBFE-UZTIYJMISA-N. The full InChI is InChI=1S/C25H35NO9/c1-12(28)26-7-6-17-13(10-26)8-16-23(33-17)15-5-4-14(9-18(15)35-25(16,2)3)32-24-22(31)21(30)20(29)19(11-27)34-24/h4-5,9,13,16-17,19-24,27,29-31H,6-8,10-11H2,1-3H3/t13-,16+,17+,19+,20-,21-,22+,23-,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 493.55 g/mol, XLogP of 0.35, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110144307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).