(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-4-methoxy-N-(pyridin-4-ylmethyl)anilino]ethylsulfanyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione

C60H93N3O15S — CID 24861012

About (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-4-methoxy-N-(pyridin-4-ylmethyl)anilino]ethylsulfanyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione

(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-4-methoxy-N-(pyridin-4-ylmethyl)anilino]ethylsulfanyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione (PubChem CID 24861012) has the molecular formula C60H93N3O15S and a molecular weight of 1128.48 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-4-methoxy-N-(pyridin-4-ylmethyl)anilino]ethylsulfanyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione.

Molecular Properties

• Compound Name: (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-4-methoxy-N-(pyridin-4-ylmethyl)anilino]ethylsulfanyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
• PubChem CID: 24861012
• Molecular Formula: C60H93N3O15S
• Molecular Weight: 1128.48 g/mol
• Exact Mass: 1127.63
• IUPAC Name: (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-4-methoxy-N-(pyridin-4-ylmethyl)anilino]ethylsulfanyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](SCCN(Cc3ccncc3)c3ccc(OC)c(OC4CCCC4)c3)C(=O)O[C@@]21C
• InChI: InChI=1S/C60H93N3O15S/c1-16-46-60(10)48(52(56(68)78-60)79-28-27-63(33-40-23-25-61-26-24-40)41-21-22-44(69-13)45(30-41)74-42-19-17-18-20-42)36(4)49(64)34(2)31-59(9,71-15)54(77-57-50(65)43(62(11)12)29-35(3)72-57)37(5)51(38(6)55(67)75-46)76-47-32-58(8,70-14)53(66)39(7)73-47/h21-26,30,34-39,42-43,46-48,50-54,57,65-66H,16-20,27-29,31-33H2,1-15H3/t34-,35-,36-,37+,38-,39+,43+,46-,47+,48+,50-,51+,52+,53+,54-,57+,58-,59-,60-/m1/s1
• InChIKey: YTQIGHWVSVGMHA-RXJJGXEQSA-N
• XLogP: 7.79
• TPSA: 203.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.48
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-4-methoxy-N-(pyridin-4-ylmethyl)anilino]ethylsulfanyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?

The IUPAC name of (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-4-methoxy-N-(pyridin-4-ylmethyl)anilino]ethylsulfanyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione (CID 24861012) is (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-4-methoxy-N-(pyridin-4-ylmethyl)anilino]ethylsulfanyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione.

What is the SMILES notation for (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-4-methoxy-N-(pyridin-4-ylmethyl)anilino]ethylsulfanyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?

The canonical SMILES for (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-4-methoxy-N-(pyridin-4-ylmethyl)anilino]ethylsulfanyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](SCCN(Cc3ccncc3)c3ccc(OC)c(OC4CCCC4)c3)C(=O)O[C@@]21C.

What is the InChIKey of (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-4-methoxy-N-(pyridin-4-ylmethyl)anilino]ethylsulfanyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?

The InChIKey is YTQIGHWVSVGMHA-RXJJGXEQSA-N. The full InChI is InChI=1S/C60H93N3O15S/c1-16-46-60(10)48(52(56(68)78-60)79-28-27-63(33-40-23-25-61-26-24-40)41-21-22-44(69-13)45(30-41)74-42-19-17-18-20-42)36(4)49(64)34(2)31-59(9,71-15)54(77-57-50(65)43(62(11)12)29-35(3)72-57)37(5)51(38(6)55(67)75-46)76-47-32-58(8,70-14)53(66)39(7)73-47/h21-26,30,34-39,42-43,46-48,50-54,57,65-66H,16-20,27-29,31-33H2,1-15H3/t34-,35-,36-,37+,38-,39+,43+,46-,47+,48+,50-,51+,52+,53+,54-,57+,58-,59-,60-/m1/s1.

What are the key properties of (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-4-methoxy-N-(pyridin-4-ylmethyl)anilino]ethylsulfanyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?

(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-4-methoxy-N-(pyridin-4-ylmethyl)anilino]ethylsulfanyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione has a molecular weight of 1128.48 g/mol, XLogP of 7.79, 18 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-4-methoxy-N-(pyridin-4-ylmethyl)anilino]ethylsulfanyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione is sourced from PubChem (CID 24861012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).