4-[[(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(2-methoxyacetyl)-2,8,16-trioxo-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosan-4-yl]methyl]benzoic acid

C28H37N5O10 — CID 100631002

IUPAC4-[[(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(2-methoxyacetyl)-2,8,16-trioxo-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosan-4-yl]methyl]benzoic acid
SMILESCOCC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)N(Cc2ccc(C(=O)O)cc2)C3)[C@H](O)[C@@H]1O
InChIInChI=1S/C28H37N5O10/c1-42-14-23(35)33-7-6-31-13-19(33)26(38)29-10-21-25(37)24(36)20(43-21)9-22(34)30-17-8-18(27(31)39)32(12-17)11-15-2-4-16(5-3-15)28(40)41/h2-5,17-21,24-25,36-37H,6-14H2,1H3,(H,29,38)(H,30,34)(H,40,41)/t17-,18-,19-,20-,21+,24-,25+/m0/s1
InChIKeyNQUYNKAAHOXAIZ-RKRMHJIESA-N
MW603.63 g/mol
LogP-2.86
Rot. Bonds5

About 4-[[(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(2-methoxyacetyl)-2,8,16-trioxo-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosan-4-yl]methyl]benzoic acid

4-[[(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(2-methoxyacetyl)-2,8,16-trioxo-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosan-4-yl]methyl]benzoic acid (PubChem CID 100631002) has the molecular formula C28H37N5O10 and a molecular weight of 603.63 g/mol. Its IUPAC name is 4-[[(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(2-methoxyacetyl)-2,8,16-trioxo-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosan-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(2-methoxyacetyl)-2,8,16-trioxo-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosan-4-yl]methyl]benzoic acid
PubChem CID100631002
Molecular FormulaC28H37N5O10
Molecular Weight603.63 g/mol
Exact Mass603.25
IUPAC Name4-[[(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(2-methoxyacetyl)-2,8,16-trioxo-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosan-4-yl]methyl]benzoic acid
SMILESCOCC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)N(Cc2ccc(C(=O)O)cc2)C3)[C@H](O)[C@@H]1O
InChIInChI=1S/C28H37N5O10/c1-42-14-23(35)33-7-6-31-13-19(33)26(38)29-10-21-25(37)24(36)20(43-21)9-22(34)30-17-8-18(27(31)39)32(12-17)11-15-2-4-16(5-3-15)28(40)41/h2-5,17-21,24-25,36-37H,6-14H2,1H3,(H,29,38)(H,30,34)(H,40,41)/t17-,18-,19-,20-,21+,24-,25+/m0/s1
InChIKeyNQUYNKAAHOXAIZ-RKRMHJIESA-N
XLogP-2.86
TPSA198.28 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.63
LogP ≤ 5-2.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 4-[[(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(2-methoxyacetyl)-2,8,16-trioxo-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosan-4-yl]methyl]benzoic acid with MolForge

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Related Compounds

(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(2-phenoxyacetyl)-4-(pyridin-4-ylmethyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 100632835
(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(2-methoxyacetyl)-4-methyl-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 98869187
(3S,6S,10S,11R,12S,13R,17S)-4-benzyl-18-(cyclopropanecarbonyl)-11,12-dihydroxy-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 98869122
(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(2-phenoxyacetyl)-4-(pyridin-3-ylmethyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 100632816
(3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[[4-(trifluoromethoxy)phenyl]methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 99693796
(3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(3-methoxyphenyl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 98869124
(3S,6S,10S,11R,12S,13R,17S)-18-(3,3-dimethylbutanoyl)-11,12-dihydroxy-4-(1H-imidazol-5-ylmethyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 100630733
(3S,6S,10S,11R,12S,13R,17S)-18-(4-fluorobenzoyl)-11,12-dihydroxy-4-propyl-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 98869197
(3S,6S,10S,11R,12S,13R,17S)-4-cyclohexyl-18-[(3,4-difluorophenyl)methyl]-11,12-dihydroxy-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 100631258
(3S,6S,10S,11R,12S,13R,17R)-15-acetyl-11,12-dihydroxy-4-propan-2-yl-18,22-dioxa-1,4,7,15-tetrazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8-dione
CID 97433085
N-[4-[[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-6-yl]methyl]phenyl]acetamide
CID 125415933
4-[[9-(2-methoxyethyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-12-yl]methyl]benzoic acid
CID 162797918

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(2-methoxyacetyl)-2,8,16-trioxo-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosan-4-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(2-methoxyacetyl)-2,8,16-trioxo-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosan-4-yl]methyl]benzoic acid (CID 100631002) is 4-[[(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(2-methoxyacetyl)-2,8,16-trioxo-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosan-4-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(2-methoxyacetyl)-2,8,16-trioxo-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosan-4-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(2-methoxyacetyl)-2,8,16-trioxo-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosan-4-yl]methyl]benzoic acid is COCC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)N(Cc2ccc(C(=O)O)cc2)C3)[C@H](O)[C@@H]1O.
What is the InChIKey of 4-[[(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(2-methoxyacetyl)-2,8,16-trioxo-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosan-4-yl]methyl]benzoic acid?
The InChIKey is NQUYNKAAHOXAIZ-RKRMHJIESA-N. The full InChI is InChI=1S/C28H37N5O10/c1-42-14-23(35)33-7-6-31-13-19(33)26(38)29-10-21-25(37)24(36)20(43-21)9-22(34)30-17-8-18(27(31)39)32(12-17)11-15-2-4-16(5-3-15)28(40)41/h2-5,17-21,24-25,36-37H,6-14H2,1H3,(H,29,38)(H,30,34)(H,40,41)/t17-,18-,19-,20-,21+,24-,25+/m0/s1.
What are the key properties of 4-[[(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(2-methoxyacetyl)-2,8,16-trioxo-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosan-4-yl]methyl]benzoic acid?
4-[[(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(2-methoxyacetyl)-2,8,16-trioxo-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosan-4-yl]methyl]benzoic acid has a molecular weight of 603.63 g/mol, XLogP of -2.86, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(2-methoxyacetyl)-2,8,16-trioxo-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosan-4-yl]methyl]benzoic acid is sourced from PubChem (CID 100631002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).