(5R,8S)-16-hydroxy-14-methoxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid

C21H28N2O9S — CID 22850864

IUPAC(5R,8S)-16-hydroxy-14-methoxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid
SMILESCOc1cc(O)c2c(c1C)C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)O)CSC2
InChIInChI=1S/C21H28N2O9S/c1-10-15(30-5)6-14(24)11-8-33-9-13(18(26)27)22-17(25)12(7-31-19(28)16(10)11)23-20(29)32-21(2,3)4/h6,12-13,24H,7-9H2,1-5H3,(H,22,25)(H,23,29)(H,26,27)/t12-,13-/m0/s1
InChIKeyADRJLTLAUWIANO-STQMWFEESA-N
MW484.53 g/mol
LogP1.58
Rot. Bonds3

About (5R,8S)-16-hydroxy-14-methoxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid

(5R,8S)-16-hydroxy-14-methoxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid (PubChem CID 22850864) has the molecular formula C21H28N2O9S and a molecular weight of 484.53 g/mol. Its IUPAC name is (5R,8S)-16-hydroxy-14-methoxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid.

Molecular Properties

Compound Name(5R,8S)-16-hydroxy-14-methoxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid
PubChem CID22850864
Molecular FormulaC21H28N2O9S
Molecular Weight484.53 g/mol
Exact Mass484.15
IUPAC Name(5R,8S)-16-hydroxy-14-methoxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid
SMILESCOc1cc(O)c2c(c1C)C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)O)CSC2
InChIInChI=1S/C21H28N2O9S/c1-10-15(30-5)6-14(24)11-8-33-9-13(18(26)27)22-17(25)12(7-31-19(28)16(10)11)23-20(29)32-21(2,3)4/h6,12-13,24H,7-9H2,1-5H3,(H,22,25)(H,23,29)(H,26,27)/t12-,13-/m0/s1
InChIKeyADRJLTLAUWIANO-STQMWFEESA-N
XLogP1.58
TPSA160.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (5R,8S)-16-hydroxy-14-methoxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid with MolForge

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Related Compounds

Cyclothialidine
CID 164470
Cyclothialidine C
CID 10699166
(2S)-2-[[(5R,8S)-8-[[(2S,3R)-1-(2-amino-3-hydroxypropanoyl)-3-hydroxypyrrolidine-2-carbonyl]amino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carbonyl]amino]propanoic acid
CID 443601
Fibrostatin A
CID 56293
Fibrostatin E
CID 56294
Fibrostatin F
CID 56295
Fibrostatin C
CID 56296
Fibrostatin B
CID 56297
GR 122222X
CID 5748227
(2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 76328164
methyl (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-4-methylsulfanylbutanoate
CID 76331844
(R)-16-hydroxy-14-methoxy-13-methyl-12-oxo-6-thioxo-1,3,4,5,6,7,8,9,10,12-decahydro-11,2,5-benzoxathiaazacyclotetradecine-4-carboxylic acid methyl ester
CID 9823853

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-16-hydroxy-14-methoxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid?
The IUPAC name of (5R,8S)-16-hydroxy-14-methoxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid (CID 22850864) is (5R,8S)-16-hydroxy-14-methoxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid.
What is the SMILES notation for (5R,8S)-16-hydroxy-14-methoxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid?
The canonical SMILES for (5R,8S)-16-hydroxy-14-methoxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid is COc1cc(O)c2c(c1C)C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)O)CSC2.
What is the InChIKey of (5R,8S)-16-hydroxy-14-methoxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid?
The InChIKey is ADRJLTLAUWIANO-STQMWFEESA-N. The full InChI is InChI=1S/C21H28N2O9S/c1-10-15(30-5)6-14(24)11-8-33-9-13(18(26)27)22-17(25)12(7-31-19(28)16(10)11)23-20(29)32-21(2,3)4/h6,12-13,24H,7-9H2,1-5H3,(H,22,25)(H,23,29)(H,26,27)/t12-,13-/m0/s1.
What are the key properties of (5R,8S)-16-hydroxy-14-methoxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid?
(5R,8S)-16-hydroxy-14-methoxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid has a molecular weight of 484.53 g/mol, XLogP of 1.58, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-16-hydroxy-14-methoxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid is sourced from PubChem (CID 22850864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).