methyl (5R,8R)-14,16-dihydroxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate

C21H28N2O9S — CID 11431673

IUPACmethyl (5R,8R)-14,16-dihydroxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate
SMILESCOC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1
InChIInChI=1S/C21H28N2O9S/c1-10-14(24)6-15(25)11-8-33-9-13(18(27)30-5)22-17(26)12(7-31-19(28)16(10)11)23-20(29)32-21(2,3)4/h6,12-13,24-25H,7-9H2,1-5H3,(H,22,26)(H,23,29)/t12-,13+/m1/s1
InChIKeyDPVFGCGWVDNSQT-OLZOCXBDSA-N
MW484.53 g/mol
LogP1.36
Rot. Bonds2

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

methyl (5R,8R)-14,16-dihydroxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate (PubChem CID 11431673) has the molecular formula C21H28N2O9S and a molecular weight of 484.53 g/mol. Its IUPAC name is methyl (5R,8R)-14,16-dihydroxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate.

Molecular Properties

Compound Namemethyl (5R,8R)-14,16-dihydroxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate
PubChem CID11431673
Molecular FormulaC21H28N2O9S
Molecular Weight484.53 g/mol
Exact Mass484.15
IUPAC Namemethyl (5R,8R)-14,16-dihydroxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate
SMILESCOC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1
InChIInChI=1S/C21H28N2O9S/c1-10-14(24)6-15(25)11-8-33-9-13(18(27)30-5)22-17(26)12(7-31-19(28)16(10)11)23-20(29)32-21(2,3)4/h6,12-13,24-25H,7-9H2,1-5H3,(H,22,26)(H,23,29)/t12-,13+/m1/s1
InChIKeyDPVFGCGWVDNSQT-OLZOCXBDSA-N
XLogP1.36
TPSA160.49 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (5R,8R)-14,16-dihydroxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate 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 E
CID 56294
GR 122222X
CID 5748227
(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-16-hydroxy-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
CID 166635055
(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
methyl (5R)-18-hydroxy-16-methoxy-15-methyl-7,13-dioxo-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxylate
CID 10409359
methyl (5R)-16-hydroxy-14-methoxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylate
CID 11234450
methyl (5R)-19-hydroxy-17-methoxy-16-methyl-14-oxo-7-sulfanylidene-13-oxa-3-thia-6-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-5-carboxylate
CID 11236056
(R)-15-hydroxy-13-methoxy-12-methyl-11-oxo-6-thioxo-3,4,5,6,7,8,9,11-octahydro-1H-10,2,5-benzoxathiaazacyclo-tridecine-4-carboxylic acid methyl ester
CID 11384414
methyl (5R)-20-hydroxy-18-methoxy-17-methyl-15-oxo-7-sulfanylidene-14-oxa-3-thia-6-azabicyclo[14.4.0]icosa-1(16),17,19-triene-5-carboxylate
CID 11396909

Frequently Asked Questions

What is the IUPAC name of methyl (5R,8R)-14,16-dihydroxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate?
The IUPAC name of methyl (5R,8R)-14,16-dihydroxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate (CID 11431673) is methyl (5R,8R)-14,16-dihydroxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate.
What is the SMILES notation for methyl (5R,8R)-14,16-dihydroxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate?
The canonical SMILES for methyl (5R,8R)-14,16-dihydroxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate is COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1.
What is the InChIKey of methyl (5R,8R)-14,16-dihydroxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate?
The InChIKey is DPVFGCGWVDNSQT-OLZOCXBDSA-N. The full InChI is InChI=1S/C21H28N2O9S/c1-10-14(24)6-15(25)11-8-33-9-13(18(27)30-5)22-17(26)12(7-31-19(28)16(10)11)23-20(29)32-21(2,3)4/h6,12-13,24-25H,7-9H2,1-5H3,(H,22,26)(H,23,29)/t12-,13+/m1/s1.
What are the key properties of methyl (5R,8R)-14,16-dihydroxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate?
methyl (5R,8R)-14,16-dihydroxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate has a molecular weight of 484.53 g/mol, XLogP of 1.36, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,8R)-14,16-dihydroxy-13-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate is sourced from PubChem (CID 11431673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).