(1S,7S,8R,12R,13S,15S,16S)-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-8-[(E,3S)-1-(methylamino)-6-phenylhex-5-en-3-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid

C44H51N3O10S2 — CID 163179135

About (1S,7S,8R,12R,13S,15S,16S)-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-8-[(E,3S)-1-(methylamino)-6-phenylhex-5-en-3-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid

(1S,7S,8R,12R,13S,15S,16S)-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-8-[(E,3S)-1-(methylamino)-6-phenylhex-5-en-3-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid (PubChem CID 163179135) has the molecular formula C44H51N3O10S2 and a molecular weight of 846.04 g/mol. Its IUPAC name is (1S,7S,8R,12R,13S,15S,16S)-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-8-[(E,3S)-1-(methylamino)-6-phenylhex-5-en-3-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,8R,12R,13S,15S,16S)-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-8-[(E,3S)-1-(methylamino)-6-phenylhex-5-en-3-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
• PubChem CID: 163179135
• Molecular Formula: C44H51N3O10S2
• Molecular Weight: 846.04 g/mol
• Exact Mass: 845.30
• IUPAC Name: (1S,7S,8R,12R,13S,15S,16S)-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-8-[(E,3S)-1-(methylamino)-6-phenylhex-5-en-3-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
• SMILES: CNCC[C@H](C/C=C/c1ccccc1)[C@H]1CNC[C@]2(O)[C@H](Oc3ccc4c(c3)OCC(c3ccc(O)cc3)=C4O)O[C@H](C(=O)O)[C@@H](O)[C@@H]2OCSSC[C@@H]1C1=CCN=C1
• InChI: InChI=1S/C44H51N3O10S2/c1-45-18-16-28(9-5-8-27-6-3-2-4-7-27)34-22-47-25-44(53)41(55-26-59-58-24-36(34)30-17-19-46-21-30)39(50)40(42(51)52)57-43(44)56-32-14-15-33-37(20-32)54-23-35(38(33)49)29-10-12-31(48)13-11-29/h2-8,10-15,17,20-21,28,34,36,39-41,43,45,47-50,53H,9,16,18-19,22-26H2,1H3,(H,51,52)/b8-5+/t28-,34+,36+,39+,40-,41-,43+,44+/m0/s1
• InChIKey: YJLJTNFCCYENQX-OMYSANRTSA-N
• XLogP: 5.39
• TPSA: 191.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	846.04
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,7S,8R,12R,13S,15S,16S)-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-8-[(E,3S)-1-(methylamino)-6-phenylhex-5-en-3-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,8R,12R,13S,15S,16S)-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-8-[(E,3S)-1-(methylamino)-6-phenylhex-5-en-3-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid (CID 163179135) is (1S,7S,8R,12R,13S,15S,16S)-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-8-[(E,3S)-1-(methylamino)-6-phenylhex-5-en-3-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,8R,12R,13S,15S,16S)-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-8-[(E,3S)-1-(methylamino)-6-phenylhex-5-en-3-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,8R,12R,13S,15S,16S)-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-8-[(E,3S)-1-(methylamino)-6-phenylhex-5-en-3-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid is CNCC[C@H](C/C=C/c1ccccc1)[C@H]1CNC[C@]2(O)[C@H](Oc3ccc4c(c3)OCC(c3ccc(O)cc3)=C4O)O[C@H](C(=O)O)[C@@H](O)[C@@H]2OCSSC[C@@H]1C1=CCN=C1.

What is the InChIKey of (1S,7S,8R,12R,13S,15S,16S)-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-8-[(E,3S)-1-(methylamino)-6-phenylhex-5-en-3-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid?

The InChIKey is YJLJTNFCCYENQX-OMYSANRTSA-N. The full InChI is InChI=1S/C44H51N3O10S2/c1-45-18-16-28(9-5-8-27-6-3-2-4-7-27)34-22-47-25-44(53)41(55-26-59-58-24-36(34)30-17-19-46-21-30)39(50)40(42(51)52)57-43(44)56-32-14-15-33-37(20-32)54-23-35(38(33)49)29-10-12-31(48)13-11-29/h2-8,10-15,17,20-21,28,34,36,39-41,43,45,47-50,53H,9,16,18-19,22-26H2,1H3,(H,51,52)/b8-5+/t28-,34+,36+,39+,40-,41-,43+,44+/m0/s1.

What are the key properties of (1S,7S,8R,12R,13S,15S,16S)-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-8-[(E,3S)-1-(methylamino)-6-phenylhex-5-en-3-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid?

(1S,7S,8R,12R,13S,15S,16S)-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-8-[(E,3S)-1-(methylamino)-6-phenylhex-5-en-3-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 846.04 g/mol, XLogP of 5.39, 12 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7S,8R,12R,13S,15S,16S)-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-8-[(E,3S)-1-(methylamino)-6-phenylhex-5-en-3-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 163179135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).