1-[2-[[(1S,2R,6S,7S,8R,9R,11R,15S)-8-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethyl]-5-[1-hydroxy-1-(pyridin-4-ylamino)buta-1,3-dien-2-yl]imidazole-4-carboximidamide

C55H85N7O14S — CID 173287725

About 1-[2-[[(1S,2R,6S,7S,8R,9R,11R,15S)-8-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethyl]-5-[1-hydroxy-1-(pyridin-4-ylamino)buta-1,3-dien-2-yl]imidazole-4-carboximidamide

1-[2-[[(1S,2R,6S,7S,8R,9R,11R,15S)-8-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethyl]-5-[1-hydroxy-1-(pyridin-4-ylamino)buta-1,3-dien-2-yl]imidazole-4-carboximidamide (PubChem CID 173287725) has the molecular formula C55H85N7O14S and a molecular weight of 1100.39 g/mol. Its IUPAC name is 1-[2-[[(1S,2R,6S,7S,8R,9R,11R,15S)-8-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethyl]-5-[1-hydroxy-1-(pyridin-4-ylamino)buta-1,3-dien-2-yl]imidazole-4-carboximidamide.

Molecular Properties

• Compound Name: 1-[2-[[(1S,2R,6S,7S,8R,9R,11R,15S)-8-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethyl]-5-[1-hydroxy-1-(pyridin-4-ylamino)buta-1,3-dien-2-yl]imidazole-4-carboximidamide
• PubChem CID: 173287725
• Molecular Formula: C55H85N7O14S
• Molecular Weight: 1100.39 g/mol
• Exact Mass: 1099.59
• IUPAC Name: 1-[2-[[(1S,2R,6S,7S,8R,9R,11R,15S)-8-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethyl]-5-[1-hydroxy-1-(pyridin-4-ylamino)buta-1,3-dien-2-yl]imidazole-4-carboximidamide
• SMILES: [H]/N=C(\N)c1ncn(CCS[C@@H]2C(=O)O[C@@]3(C)C2C(C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2OC(C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2CC(C)(OC)[C@@H](O)C(C)O2)C(C)C(=O)O[C@@H]3CC)c1C(C=C)=C(O)Nc1ccncc1
• InChI: InChI=1S/C55H85N7O14S/c1-16-35(49(66)60-34-18-20-58-21-19-34)41-40(48(56)57)59-27-62(41)22-23-77-45-39-30(5)42(63)28(3)25-54(10,70-15)47(75-52-43(64)36(61(12)13)24-29(4)71-52)31(6)44(74-38-26-53(9,69-14)46(65)33(8)72-38)32(7)50(67)73-37(17-2)55(39,11)76-51(45)68/h16,18-21,27-33,36-39,43-47,52,64-66H,1,17,22-26H2,2-15H3,(H3,56,57)(H,58,60)/t28-,29?,30?,31+,32?,33?,36+,37-,38+,39?,43-,44+,45+,46+,47-,52+,53?,54-,55-/m1/s1
• InChIKey: YAAKQIGOZXAGDA-CZTHIXNHSA-N
• XLogP: 5.46
• TPSA: 281.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1100.39
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1S,2R,6S,7S,8R,9R,11R,15S)-8-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethyl]-5-[1-hydroxy-1-(pyridin-4-ylamino)buta-1,3-dien-2-yl]imidazole-4-carboximidamide?

The IUPAC name of 1-[2-[[(1S,2R,6S,7S,8R,9R,11R,15S)-8-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethyl]-5-[1-hydroxy-1-(pyridin-4-ylamino)buta-1,3-dien-2-yl]imidazole-4-carboximidamide (CID 173287725) is 1-[2-[[(1S,2R,6S,7S,8R,9R,11R,15S)-8-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethyl]-5-[1-hydroxy-1-(pyridin-4-ylamino)buta-1,3-dien-2-yl]imidazole-4-carboximidamide.

What is the SMILES notation for 1-[2-[[(1S,2R,6S,7S,8R,9R,11R,15S)-8-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethyl]-5-[1-hydroxy-1-(pyridin-4-ylamino)buta-1,3-dien-2-yl]imidazole-4-carboximidamide?

The canonical SMILES for 1-[2-[[(1S,2R,6S,7S,8R,9R,11R,15S)-8-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethyl]-5-[1-hydroxy-1-(pyridin-4-ylamino)buta-1,3-dien-2-yl]imidazole-4-carboximidamide is [H]/N=C(\N)c1ncn(CCS[C@@H]2C(=O)O[C@@]3(C)C2C(C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2OC(C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2CC(C)(OC)[C@@H](O)C(C)O2)C(C)C(=O)O[C@@H]3CC)c1C(C=C)=C(O)Nc1ccncc1.

What is the InChIKey of 1-[2-[[(1S,2R,6S,7S,8R,9R,11R,15S)-8-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethyl]-5-[1-hydroxy-1-(pyridin-4-ylamino)buta-1,3-dien-2-yl]imidazole-4-carboximidamide?

The InChIKey is YAAKQIGOZXAGDA-CZTHIXNHSA-N. The full InChI is InChI=1S/C55H85N7O14S/c1-16-35(49(66)60-34-18-20-58-21-19-34)41-40(48(56)57)59-27-62(41)22-23-77-45-39-30(5)42(63)28(3)25-54(10,70-15)47(75-52-43(64)36(61(12)13)24-29(4)71-52)31(6)44(74-38-26-53(9,69-14)46(65)33(8)72-38)32(7)50(67)73-37(17-2)55(39,11)76-51(45)68/h16,18-21,27-33,36-39,43-47,52,64-66H,1,17,22-26H2,2-15H3,(H3,56,57)(H,58,60)/t28-,29?,30?,31+,32?,33?,36+,37-,38+,39?,43-,44+,45+,46+,47-,52+,53?,54-,55-/m1/s1.

What are the key properties of 1-[2-[[(1S,2R,6S,7S,8R,9R,11R,15S)-8-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethyl]-5-[1-hydroxy-1-(pyridin-4-ylamino)buta-1,3-dien-2-yl]imidazole-4-carboximidamide?

1-[2-[[(1S,2R,6S,7S,8R,9R,11R,15S)-8-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethyl]-5-[1-hydroxy-1-(pyridin-4-ylamino)buta-1,3-dien-2-yl]imidazole-4-carboximidamide has a molecular weight of 1100.39 g/mol, XLogP of 5.46, 17 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(1S,2R,6S,7S,8R,9R,11R,15S)-8-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethyl]-5-[1-hydroxy-1-(pyridin-4-ylamino)buta-1,3-dien-2-yl]imidazole-4-carboximidamide is sourced from PubChem (CID 173287725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).