(1S,7R,8S,11R,12S,13S,15S,16R)-13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[(2R,4E)-4-[(4R)-4-methyl-4H-naphthalen-1-ylidene]butan-2-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid

C48H49N3O13S2 — CID 163121610

About (1S,7R,8S,11R,12S,13S,15S,16R)-13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[(2R,4E)-4-[(4R)-4-methyl-4H-naphthalen-1-ylidene]butan-2-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid

(1S,7R,8S,11R,12S,13S,15S,16R)-13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[(2R,4E)-4-[(4R)-4-methyl-4H-naphthalen-1-ylidene]butan-2-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid (PubChem CID 163121610) has the molecular formula C48H49N3O13S2 and a molecular weight of 940.06 g/mol. Its IUPAC name is (1S,7R,8S,11R,12S,13S,15S,16R)-13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[(2R,4E)-4-[(4R)-4-methyl-4H-naphthalen-1-ylidene]butan-2-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid.

Molecular Properties

• Compound Name: (1S,7R,8S,11R,12S,13S,15S,16R)-13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[(2R,4E)-4-[(4R)-4-methyl-4H-naphthalen-1-ylidene]butan-2-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
• PubChem CID: 163121610
• Molecular Formula: C48H49N3O13S2
• Molecular Weight: 940.06 g/mol
• Exact Mass: 939.27
• IUPAC Name: (1S,7R,8S,11R,12S,13S,15S,16R)-13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[(2R,4E)-4-[(4R)-4-methyl-4H-naphthalen-1-ylidene]butan-2-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
• SMILES: C[C@@H]1C=C/C(=C\C[C@@H](C)[C@@H]2CN[C@H](O)[C@]3(O)[C@H](Oc4ccc5c(=O)c(-c6ccc(O)cc6)c(C(N)=O)oc5c4)O[C@H](C(=O)O)[C@@H](O)[C@]3(C=O)OCSSC[C@H]2c2cc[nH]c2)c2ccccc21
• InChI: InChI=1S/C48H49N3O13S2/c1-25-7-9-27(33-6-4-3-5-32(25)33)10-8-26(2)35-21-51-45(59)48(60)46(64-41(44(57)58)42(55)47(48,23-52)61-24-66-65-22-36(35)29-17-18-50-20-29)62-31-15-16-34-37(19-31)63-40(43(49)56)38(39(34)54)28-11-13-30(53)14-12-28/h3-7,9-20,23,25-26,35-36,41-42,45-46,50-51,53,55,59-60H,8,21-22,24H2,1-2H3,(H2,49,56)(H,57,58)/b27-10+/t25-,26-,35+,36+,41+,42-,45-,46-,47+,48+/m1/s1
• InChIKey: BSKKPMBRSLZZLZ-UUXRPZJDSA-N
• XLogP: 5.27
• TPSA: 264.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	940.06
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,7R,8S,11R,12S,13S,15S,16R)-13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[(2R,4E)-4-[(4R)-4-methyl-4H-naphthalen-1-ylidene]butan-2-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid?

The IUPAC name of (1S,7R,8S,11R,12S,13S,15S,16R)-13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[(2R,4E)-4-[(4R)-4-methyl-4H-naphthalen-1-ylidene]butan-2-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid (CID 163121610) is (1S,7R,8S,11R,12S,13S,15S,16R)-13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[(2R,4E)-4-[(4R)-4-methyl-4H-naphthalen-1-ylidene]butan-2-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid.

What is the SMILES notation for (1S,7R,8S,11R,12S,13S,15S,16R)-13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[(2R,4E)-4-[(4R)-4-methyl-4H-naphthalen-1-ylidene]butan-2-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid?

The canonical SMILES for (1S,7R,8S,11R,12S,13S,15S,16R)-13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[(2R,4E)-4-[(4R)-4-methyl-4H-naphthalen-1-ylidene]butan-2-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid is C[C@@H]1C=C/C(=C\C[C@@H](C)[C@@H]2CN[C@H](O)[C@]3(O)[C@H](Oc4ccc5c(=O)c(-c6ccc(O)cc6)c(C(N)=O)oc5c4)O[C@H](C(=O)O)[C@@H](O)[C@]3(C=O)OCSSC[C@H]2c2cc[nH]c2)c2ccccc21.

What is the InChIKey of (1S,7R,8S,11R,12S,13S,15S,16R)-13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[(2R,4E)-4-[(4R)-4-methyl-4H-naphthalen-1-ylidene]butan-2-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid?

The InChIKey is BSKKPMBRSLZZLZ-UUXRPZJDSA-N. The full InChI is InChI=1S/C48H49N3O13S2/c1-25-7-9-27(33-6-4-3-5-32(25)33)10-8-26(2)35-21-51-45(59)48(60)46(64-41(44(57)58)42(55)47(48,23-52)61-24-66-65-22-36(35)29-17-18-50-20-29)62-31-15-16-34-37(19-31)63-40(43(49)56)38(39(34)54)28-11-13-30(53)14-12-28/h3-7,9-20,23,25-26,35-36,41-42,45-46,50-51,53,55,59-60H,8,21-22,24H2,1-2H3,(H2,49,56)(H,57,58)/b27-10+/t25-,26-,35+,36+,41+,42-,45-,46-,47+,48+/m1/s1.

What are the key properties of (1S,7R,8S,11R,12S,13S,15S,16R)-13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[(2R,4E)-4-[(4R)-4-methyl-4H-naphthalen-1-ylidene]butan-2-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid?

(1S,7R,8S,11R,12S,13S,15S,16R)-13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[(2R,4E)-4-[(4R)-4-methyl-4H-naphthalen-1-ylidene]butan-2-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid has a molecular weight of 940.06 g/mol, XLogP of 5.27, 10 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7R,8S,11R,12S,13S,15S,16R)-13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[(2R,4E)-4-[(4R)-4-methyl-4H-naphthalen-1-ylidene]butan-2-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid is sourced from PubChem (CID 163121610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).