(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

C23H26N4O8 — CID 162993478

IUPAC(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
SMILESCOc1ccc2cc1Oc1cccc(c1)C[C@@H](C(=O)O)NC(=O)[C@H](C(O)C(N)=O)NC(=O)[C@@H](N)C2
InChIInChI=1S/C23H26N4O8/c1-34-16-6-5-12-8-14(24)21(30)27-18(19(28)20(25)29)22(31)26-15(23(32)33)9-11-3-2-4-13(7-11)35-17(16)10-12/h2-7,10,14-15,18-19,28H,8-9,24H2,1H3,(H2,25,29)(H,26,31)(H,27,30)(H,32,33)/t14-,15-,18-,19?/m0/s1
InChIKeyTZLJOAYVBZSVDZ-AGVJRUGWSA-N
MW486.48 g/mol
LogP-1.19
Rot. Bonds4

About (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

(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 (PubChem CID 162993478) has the molecular formula C23H26N4O8 and a molecular weight of 486.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162993478
Molecular FormulaC23H26N4O8
Molecular Weight486.48 g/mol
Exact Mass486.18
IUPAC Name(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
SMILESCOc1ccc2cc1Oc1cccc(c1)C[C@@H](C(=O)O)NC(=O)[C@H](C(O)C(N)=O)NC(=O)[C@@H](N)C2
InChIInChI=1S/C23H26N4O8/c1-34-16-6-5-12-8-14(24)21(30)27-18(19(28)20(25)29)22(31)26-15(23(32)33)9-11-3-2-4-13(7-11)35-17(16)10-12/h2-7,10,14-15,18-19,28H,8-9,24H2,1H3,(H2,25,29)(H,26,31)(H,27,30)(H,32,33)/t14-,15-,18-,19?/m0/s1
InChIKeyTZLJOAYVBZSVDZ-AGVJRUGWSA-N
XLogP-1.19
TPSA203.30 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.48
LogP ≤ 5-1.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
(3S,6S)-11-methoxy-13-oxa-4,20-diazatetracyclo[12.2.2.23,6.18,12]henicosa-1(16),8(19),9,11,14,17-hexaene-5,21-dione
CID 10882303
(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
(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
butyl (9S,12S)-4-methoxy-12-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate
CID 67962338
(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
(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)-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
(10R,15S)-23-methoxy-13-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one
CID 131940008

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2cc1Oc1cccc(c1)C[C@@H](C(=O)O)NC(=O)[C@H](C(O)C(N)=O)NC(=O)[C@@H](N)C2.
What is the InChIKey of (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?
The InChIKey is TZLJOAYVBZSVDZ-AGVJRUGWSA-N. The full InChI is InChI=1S/C23H26N4O8/c1-34-16-6-5-12-8-14(24)21(30)27-18(19(28)20(25)29)22(31)26-15(23(32)33)9-11-3-2-4-13(7-11)35-17(16)10-12/h2-7,10,14-15,18-19,28H,8-9,24H2,1H3,(H2,25,29)(H,26,31)(H,27,30)(H,32,33)/t14-,15-,18-,19?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 486.48 g/mol, XLogP of -1.19, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162993478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).