(9S,12S,15S)-15-amino-12-[carboxy(hydroxy)methyl]-20-hydroxy-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxylic acid

C22H23N3O9 — CID 163056131

IUPAC(9S,12S,15S)-15-amino-12-[carboxy(hydroxy)methyl]-20-hydroxy-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxylic acid
SMILESN[C@H]1Cc2ccc(O)c(c2)Oc2cccc(c2)C[C@@H](C(=O)O)NC(=O)[C@H](C(O)C(=O)O)NC1=O
InChIInChI=1S/C22H23N3O9/c23-13-7-11-4-5-15(26)16(9-11)34-12-3-1-2-10(6-12)8-14(21(30)31)24-20(29)17(25-19(13)28)18(27)22(32)33/h1-6,9,13-14,17-18,26-27H,7-8,23H2,(H,24,29)(H,25,28)(H,30,31)(H,32,33)/t13-,14-,17-,18?/m0/s1
InChIKeyNICFNWAELNEGIO-RDAOOHMSSA-N
MW473.44 g/mol
LogP-0.89
Rot. Bonds3

About (9S,12S,15S)-15-amino-12-[carboxy(hydroxy)methyl]-20-hydroxy-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxylic acid

(9S,12S,15S)-15-amino-12-[carboxy(hydroxy)methyl]-20-hydroxy-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxylic acid (PubChem CID 163056131) has the molecular formula C22H23N3O9 and a molecular weight of 473.44 g/mol. Its IUPAC name is (9S,12S,15S)-15-amino-12-[carboxy(hydroxy)methyl]-20-hydroxy-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxylic acid.

Molecular Properties

Compound Name(9S,12S,15S)-15-amino-12-[carboxy(hydroxy)methyl]-20-hydroxy-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxylic acid
PubChem CID163056131
Molecular FormulaC22H23N3O9
Molecular Weight473.44 g/mol
Exact Mass473.14
IUPAC Name(9S,12S,15S)-15-amino-12-[carboxy(hydroxy)methyl]-20-hydroxy-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxylic acid
SMILESN[C@H]1Cc2ccc(O)c(c2)Oc2cccc(c2)C[C@@H](C(=O)O)NC(=O)[C@H](C(O)C(=O)O)NC1=O
InChIInChI=1S/C22H23N3O9/c23-13-7-11-4-5-15(26)16(9-11)34-12-3-1-2-10(6-12)8-14(21(30)31)24-20(29)17(25-19(13)28)18(27)22(32)33/h1-6,9,13-14,17-18,26-27H,7-8,23H2,(H,24,29)(H,25,28)(H,30,31)(H,32,33)/t13-,14-,17-,18?/m0/s1
InChIKeyNICFNWAELNEGIO-RDAOOHMSSA-N
XLogP-0.89
TPSA208.51 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.44
LogP ≤ 5-0.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (9S,12S,15S)-15-amino-12-[carboxy(hydroxy)methyl]-20-hydroxy-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxylic acid with MolForge

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Related Compounds

(9S,12S,15S)-9-amino-12-[(1R)-1-hydroxyethyl]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid
CID 102507420
(9S,12S,15S)-15-amino-12-(2-amino-1-hydroxy-2-oxoethyl)-20-methoxy-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxylic acid
CID 162993478
9-amino-12-[3-(diaminomethylideneamino)-1,2-dihydroxypropyl]-4-hydroxy-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid
CID 72808487
(14S,17S,20S,23R)-14-amino-17-[(2R)-butan-2-yl]-9,32-dihydroxy-15,18,21-trioxo-2-oxa-16,19,22-triazapentacyclo[23.2.2.13,7.15,20.18,12]dotriaconta-1(27),3,5,7(32),8,10,12(31),25,28-nonaene-23-carboxylic acid
CID 162937762
(8S,11S,14S)-14-amino-11-[(2R)-butan-2-yl]-3,4,19-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene-8-carboxylic acid
CID 101241264
(8S,11S,14S)-14-amino-11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid
CID 58868901
(9S,12S,15R)-15-acetamido-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carboxylic acid
CID 15975425
(12S,15S)-12-(2-methoxy-2-oxoethyl)-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid
CID 138550129
2,15-dioxapentacyclo[21.2.2.13,7.110,14.116,20]triaconta-1(25),3,5,7(30),10(29),11,13,16,18,20(28),23,26-dodecaene-4,17,25-triol
CID 86573262
(8S,11S,14S)-17-acetyloxy-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid
CID 69227516
(9S,12S)-19,20-dibromo-4-hydroxy-12-[(1R)-1-hydroxyethyl]-5-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid;methyl (9S,12S)-9-amino-19,20-dibromo-4-hydroxy-12-[(1R)-1-hydroxyethyl]-5-iodo-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate;methyl (9S,12S)-9-amino-19,20-dibromo-4-hydroxy-5-iodo-10,13-dioxo-12-[(1S)-1-phenylmethoxyethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate;methyl (9S,12S)-19,20-dibromo-4-hydroxy-5-iodo-10,13-dioxo-9-(phenylmethoxycarbonylamino)-12-[(1S)-1-phenylmethoxyethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate;methyl (9S,12S)-19,20-dibromo-4-hydroxy-5-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-12-[(1S)-1-phenylmethoxyethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate
CID 157418100
(8S,11S,14S)-5,14-diamino-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid
CID 58868808

Frequently Asked Questions

What is the IUPAC name of (9S,12S,15S)-15-amino-12-[carboxy(hydroxy)methyl]-20-hydroxy-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxylic acid?
The IUPAC name of (9S,12S,15S)-15-amino-12-[carboxy(hydroxy)methyl]-20-hydroxy-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxylic acid (CID 163056131) is (9S,12S,15S)-15-amino-12-[carboxy(hydroxy)methyl]-20-hydroxy-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxylic acid.
What is the SMILES notation for (9S,12S,15S)-15-amino-12-[carboxy(hydroxy)methyl]-20-hydroxy-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxylic acid?
The canonical SMILES for (9S,12S,15S)-15-amino-12-[carboxy(hydroxy)methyl]-20-hydroxy-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxylic acid is N[C@H]1Cc2ccc(O)c(c2)Oc2cccc(c2)C[C@@H](C(=O)O)NC(=O)[C@H](C(O)C(=O)O)NC1=O.
What is the InChIKey of (9S,12S,15S)-15-amino-12-[carboxy(hydroxy)methyl]-20-hydroxy-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxylic acid?
The InChIKey is NICFNWAELNEGIO-RDAOOHMSSA-N. The full InChI is InChI=1S/C22H23N3O9/c23-13-7-11-4-5-15(26)16(9-11)34-12-3-1-2-10(6-12)8-14(21(30)31)24-20(29)17(25-19(13)28)18(27)22(32)33/h1-6,9,13-14,17-18,26-27H,7-8,23H2,(H,24,29)(H,25,28)(H,30,31)(H,32,33)/t13-,14-,17-,18?/m0/s1.
What are the key properties of (9S,12S,15S)-15-amino-12-[carboxy(hydroxy)methyl]-20-hydroxy-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxylic acid?
(9S,12S,15S)-15-amino-12-[carboxy(hydroxy)methyl]-20-hydroxy-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxylic acid has a molecular weight of 473.44 g/mol, XLogP of -0.89, 3 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,12S,15S)-15-amino-12-[carboxy(hydroxy)methyl]-20-hydroxy-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxylic acid is sourced from PubChem (CID 163056131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).