(1S,7S,8S,12R,13S,15S,16R)-13-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-1-formyl-12,16-dihydroxy-8-[(2R,4E)-4-[(4S)-4-methyl-4H-naphthalen-1-ylidene]butan-2-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid

C48H51N3O12S2 — CID 163125590

IUPAC(1S,7S,8S,12R,13S,15S,16R)-13-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-1-formyl-12,16-dihydroxy-8-[(2R,4E)-4-[(4S)-4-methyl-4H-naphthalen-1-ylidene]butan-2-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
SMILESC[C@H](C/C=C1\C=C[C@H](C)c2ccccc21)[C@@H]1CNC[C@]2(O)[C@H](Oc3ccc4c(c3)OC(C(N)=O)C(c3ccc(O)cc3)=C4O)O[C@H](C(=O)O)[C@@H](O)[C@]2(C=O)OCSSC[C@@H]1C1=CCN=C1
InChIInChI=1S/C48H51N3O12S2/c1-26-7-9-28(34-6-4-3-5-33(26)34)10-8-27(2)36-21-51-23-47(59)46(63-42(45(57)58)43(55)48(47,24-52)60-25-65-64-22-37(36)30-17-18-50-20-30)61-32-15-16-35-38(19-32)62-41(44(49)56)39(40(35)54)29-11-13-31(53)14-12-29/h3-7,9-17,19-20,24,26-27,36-37,41-43,46,51,53-55,59H,8,18,21-23,25H2,1-2H3,(H2,49,56)(H,57,58)/b28-10+/t26-,27+,36-,37+,41?,42-,43+,46+,47-,48-/m0/s1
InChIKeyGBOPJJYPFPAAFA-FFIRFASVSA-N
MW926.08 g/mol
LogP5.27
Rot. Bonds10

About (1S,7S,8S,12R,13S,15S,16R)-13-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-1-formyl-12,16-dihydroxy-8-[(2R,4E)-4-[(4S)-4-methyl-4H-naphthalen-1-ylidene]butan-2-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid

(1S,7S,8S,12R,13S,15S,16R)-13-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-1-formyl-12,16-dihydroxy-8-[(2R,4E)-4-[(4S)-4-methyl-4H-naphthalen-1-ylidene]butan-2-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid (PubChem CID 163125590) has the molecular formula C48H51N3O12S2 and a molecular weight of 926.08 g/mol. Its IUPAC name is (1S,7S,8S,12R,13S,15S,16R)-13-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-1-formyl-12,16-dihydroxy-8-[(2R,4E)-4-[(4S)-4-methyl-4H-naphthalen-1-ylidene]butan-2-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid.

Molecular Properties

Compound Name(1S,7S,8S,12R,13S,15S,16R)-13-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-1-formyl-12,16-dihydroxy-8-[(2R,4E)-4-[(4S)-4-methyl-4H-naphthalen-1-ylidene]butan-2-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
PubChem CID163125590
Molecular FormulaC48H51N3O12S2
Molecular Weight926.08 g/mol
Exact Mass925.29
IUPAC Name(1S,7S,8S,12R,13S,15S,16R)-13-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-1-formyl-12,16-dihydroxy-8-[(2R,4E)-4-[(4S)-4-methyl-4H-naphthalen-1-ylidene]butan-2-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
SMILESC[C@H](C/C=C1\C=C[C@H](C)c2ccccc21)[C@@H]1CNC[C@]2(O)[C@H](Oc3ccc4c(c3)OC(C(N)=O)C(c3ccc(O)cc3)=C4O)O[C@H](C(=O)O)[C@@H](O)[C@]2(C=O)OCSSC[C@@H]1C1=CCN=C1
InChIInChI=1S/C48H51N3O12S2/c1-26-7-9-28(34-6-4-3-5-33(26)34)10-8-27(2)36-21-51-23-47(59)46(63-42(45(57)58)43(55)48(47,24-52)60-25-65-64-22-37(36)30-17-18-50-20-30)61-32-15-16-35-38(19-32)62-41(44(49)56)39(40(35)54)29-11-13-31(53)14-12-29/h3-7,9-17,19-20,24,26-27,36-37,41-43,46,51,53-55,59H,8,18,21-23,25H2,1-2H3,(H2,49,56)(H,57,58)/b28-10+/t26-,27+,36-,37+,41?,42-,43+,46+,47-,48-/m0/s1
InChIKeyGBOPJJYPFPAAFA-FFIRFASVSA-N
XLogP5.27
TPSA239.69 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500926.08
LogP ≤ 55.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (1S,7S,8S,12R,13S,15S,16R)-13-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-1-formyl-12,16-dihydroxy-8-[(2R,4E)-4-[(4S)-4-methyl-4H-naphthalen-1-ylidene]butan-2-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,7S,8S,12R,13S,15S,16R)-13-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-1-formyl-12,16-dihydroxy-8-[(2R,4E)-4-[(4S)-4-methyl-4H-naphthalen-1-ylidene]butan-2-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid?
The IUPAC name of (1S,7S,8S,12R,13S,15S,16R)-13-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-1-formyl-12,16-dihydroxy-8-[(2R,4E)-4-[(4S)-4-methyl-4H-naphthalen-1-ylidene]butan-2-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid (CID 163125590) is (1S,7S,8S,12R,13S,15S,16R)-13-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-1-formyl-12,16-dihydroxy-8-[(2R,4E)-4-[(4S)-4-methyl-4H-naphthalen-1-ylidene]butan-2-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid.
What is the SMILES notation for (1S,7S,8S,12R,13S,15S,16R)-13-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-1-formyl-12,16-dihydroxy-8-[(2R,4E)-4-[(4S)-4-methyl-4H-naphthalen-1-ylidene]butan-2-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid?
The canonical SMILES for (1S,7S,8S,12R,13S,15S,16R)-13-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-1-formyl-12,16-dihydroxy-8-[(2R,4E)-4-[(4S)-4-methyl-4H-naphthalen-1-ylidene]butan-2-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid is C[C@H](C/C=C1\C=C[C@H](C)c2ccccc21)[C@@H]1CNC[C@]2(O)[C@H](Oc3ccc4c(c3)OC(C(N)=O)C(c3ccc(O)cc3)=C4O)O[C@H](C(=O)O)[C@@H](O)[C@]2(C=O)OCSSC[C@@H]1C1=CCN=C1.
What is the InChIKey of (1S,7S,8S,12R,13S,15S,16R)-13-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-1-formyl-12,16-dihydroxy-8-[(2R,4E)-4-[(4S)-4-methyl-4H-naphthalen-1-ylidene]butan-2-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid?
The InChIKey is GBOPJJYPFPAAFA-FFIRFASVSA-N. The full InChI is InChI=1S/C48H51N3O12S2/c1-26-7-9-28(34-6-4-3-5-33(26)34)10-8-27(2)36-21-51-23-47(59)46(63-42(45(57)58)43(55)48(47,24-52)60-25-65-64-22-37(36)30-17-18-50-20-30)61-32-15-16-35-38(19-32)62-41(44(49)56)39(40(35)54)29-11-13-31(53)14-12-29/h3-7,9-17,19-20,24,26-27,36-37,41-43,46,51,53-55,59H,8,18,21-23,25H2,1-2H3,(H2,49,56)(H,57,58)/b28-10+/t26-,27+,36-,37+,41?,42-,43+,46+,47-,48-/m0/s1.
What are the key properties of (1S,7S,8S,12R,13S,15S,16R)-13-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-1-formyl-12,16-dihydroxy-8-[(2R,4E)-4-[(4S)-4-methyl-4H-naphthalen-1-ylidene]butan-2-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid?
(1S,7S,8S,12R,13S,15S,16R)-13-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-1-formyl-12,16-dihydroxy-8-[(2R,4E)-4-[(4S)-4-methyl-4H-naphthalen-1-ylidene]butan-2-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid has a molecular weight of 926.08 g/mol, XLogP of 5.27, 10 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,8S,12R,13S,15S,16R)-13-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-1-formyl-12,16-dihydroxy-8-[(2R,4E)-4-[(4S)-4-methyl-4H-naphthalen-1-ylidene]butan-2-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid is sourced from PubChem (CID 163125590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).