(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

C31H38N6O8 — CID 100632835

IUPAC(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
SMILESO=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3C(=O)COc3ccccc3)C(=O)[C@@H]3C[C@@H](CN3Cc3ccncc3)N1)[C@@H](O)[C@H]2O
InChIInChI=1S/C31H38N6O8/c38-26-13-24-28(40)29(41)25(45-24)14-33-30(42)23-17-35(10-11-37(23)27(39)18-44-21-4-2-1-3-5-21)31(43)22-12-20(34-26)16-36(22)15-19-6-8-32-9-7-19/h1-9,20,22-25,28-29,40-41H,10-18H2,(H,33,42)(H,34,38)/t20-,22-,23-,24-,25+,28-,29+/m0/s1
InChIKeySPGGMHLPQUKPHC-WNLDSUCZSA-N
MW622.68 g/mol
LogP-1.73
Rot. Bonds5

About (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

(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 (PubChem CID 100632835) has the molecular formula C31H38N6O8 and a molecular weight of 622.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100632835
Molecular FormulaC31H38N6O8
Molecular Weight622.68 g/mol
Exact Mass622.28
IUPAC Name(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
SMILESO=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3C(=O)COc3ccccc3)C(=O)[C@@H]3C[C@@H](CN3Cc3ccncc3)N1)[C@@H](O)[C@H]2O
InChIInChI=1S/C31H38N6O8/c38-26-13-24-28(40)29(41)25(45-24)14-33-30(42)23-17-35(10-11-37(23)27(39)18-44-21-4-2-1-3-5-21)31(43)22-12-20(34-26)16-36(22)15-19-6-8-32-9-7-19/h1-9,20,22-25,28-29,40-41H,10-18H2,(H,33,42)(H,34,38)/t20-,22-,23-,24-,25+,28-,29+/m0/s1
InChIKeySPGGMHLPQUKPHC-WNLDSUCZSA-N
XLogP-1.73
TPSA173.87 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.68
LogP ≤ 5-1.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(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
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
(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-(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)-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-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
(4S,6S,19R,22S)-4-(benzylamino)-21-(2-phenoxyacetyl)-2,8,18,21,24-pentazapentacyclo[22.2.2.119,22.02,6.010,15]nonacosa-10,12,14-triene-7,17,23-trione
CID 154814047
1-[2-(1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-phenoxyethanone
CID 141173736
5-(phenoxymethyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 18538363
1-(2-cyclopropylpyrrolidin-1-yl)-2-phenoxyethanone
CID 110871787
2-phenoxy-1-[(2R)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95837637
1-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-2-phenoxyethanone
CID 127246927

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3C(=O)COc3ccccc3)C(=O)[C@@H]3C[C@@H](CN3Cc3ccncc3)N1)[C@@H](O)[C@H]2O.
What is the InChIKey of (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?
The InChIKey is SPGGMHLPQUKPHC-WNLDSUCZSA-N. The full InChI is InChI=1S/C31H38N6O8/c38-26-13-24-28(40)29(41)25(45-24)14-33-30(42)23-17-35(10-11-37(23)27(39)18-44-21-4-2-1-3-5-21)31(43)22-12-20(34-26)16-36(22)15-19-6-8-32-9-7-19/h1-9,20,22-25,28-29,40-41H,10-18H2,(H,33,42)(H,34,38)/t20-,22-,23-,24-,25+,28-,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 622.68 g/mol, XLogP of -1.73, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100632835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).