(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

C21H33N5O8 — CID 98869187

IUPAC(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
SMILESCOCC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)N(C)C3)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H33N5O8/c1-24-8-11-5-12(24)21(32)25-3-4-26(17(28)10-33-2)13(9-25)20(31)22-7-15-19(30)18(29)14(34-15)6-16(27)23-11/h11-15,18-19,29-30H,3-10H2,1-2H3,(H,22,31)(H,23,27)/t11-,12-,13-,14-,15+,18-,19+/m0/s1
InChIKeyREYWXVXJFXTROG-QPSDCTRZSA-N
MW483.52 g/mol
LogP-4.13
Rot. Bonds2

About (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

(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 (PubChem CID 98869187) has the molecular formula C21H33N5O8 and a molecular weight of 483.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98869187
Molecular FormulaC21H33N5O8
Molecular Weight483.52 g/mol
Exact Mass483.23
IUPAC Name(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
SMILESCOCC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)N(C)C3)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H33N5O8/c1-24-8-11-5-12(24)21(32)25-3-4-26(17(28)10-33-2)13(9-25)20(31)22-7-15-19(30)18(29)14(34-15)6-16(27)23-11/h11-15,18-19,29-30H,3-10H2,1-2H3,(H,22,31)(H,23,27)/t11-,12-,13-,14-,15+,18-,19+/m0/s1
InChIKeyREYWXVXJFXTROG-QPSDCTRZSA-N
XLogP-4.13
TPSA160.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 5-4.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

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-(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)-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)-11,12-dihydroxy-18-(oxane-4-carbonyl)-4-propan-2-yl-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 98869139
(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)-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)-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)-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
(1R,6S,7R,8S,9R,14S,15R,16S,17R,22S,23R,24S,25R,30S,31R,32S)-7,8,15,16,23,24,31,32-octahydroxy-33,34,35,36-tetraoxa-3,11,19,27-tetrazapentacyclo[28.2.1.16,9.114,17.122,25]hexatriacontane-4,12,20,28-tetrone
CID 11735115
(1R,5S)-7-(cyclopentylmethyl)-2-(2-methoxyacetyl)-2,7-diazabicyclo[3.3.1]nonan-8-one
CID 146118277

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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(C)C3)[C@H](O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is REYWXVXJFXTROG-QPSDCTRZSA-N. The full InChI is InChI=1S/C21H33N5O8/c1-24-8-11-5-12(24)21(32)25-3-4-26(17(28)10-33-2)13(9-25)20(31)22-7-15-19(30)18(29)14(34-15)6-16(27)23-11/h11-15,18-19,29-30H,3-10H2,1-2H3,(H,22,31)(H,23,27)/t11-,12-,13-,14-,15+,18-,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 483.52 g/mol, XLogP of -4.13, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98869187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).