(1S,2R,5R,7S,8R,9R,11R,13R,14S)-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-15-[(Z)-4-phenylbut-3-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione

C49H78N2O13 — CID 11542499

About (1S,2R,5R,7S,8R,9R,11R,13R,14S)-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-15-[(Z)-4-phenylbut-3-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione

(1S,2R,5R,7S,8R,9R,11R,13R,14S)-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-15-[(Z)-4-phenylbut-3-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione (PubChem CID 11542499) has the molecular formula C49H78N2O13 and a molecular weight of 903.16 g/mol. Its IUPAC name is (1S,2R,5R,7S,8R,9R,11R,13R,14S)-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-15-[(Z)-4-phenylbut-3-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione.

Molecular Properties

• Compound Name: (1S,2R,5R,7S,8R,9R,11R,13R,14S)-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-15-[(Z)-4-phenylbut-3-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione
• PubChem CID: 11542499
• Molecular Formula: C49H78N2O13
• Molecular Weight: 903.16 g/mol
• Exact Mass: 902.55
• IUPAC Name: (1S,2R,5R,7S,8R,9R,11R,13R,14S)-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-15-[(Z)-4-phenylbut-3-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(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]2N(CC/C=C\c3ccccc3)C(=O)O[C@@]21C
• InChI: InChI=1S/C49H78N2O13/c1-15-36-49(10)41(51(46(56)64-49)24-20-19-23-34-21-17-16-18-22-34)30(4)38(52)28(2)26-48(9,58-14)43(63-45-39(53)35(50(11)12)25-29(3)59-45)31(5)40(32(6)44(55)61-36)62-37-27-47(8,57-13)42(54)33(7)60-37/h16-19,21-23,28-33,35-37,39-43,45,53-54H,15,20,24-27H2,1-14H3/b23-19-/t28-,29-,30+,31+,32-,33+,35+,36-,37+,39-,40?,41+,42+,43-,45+,47-,48-,49-/m1/s1
• InChIKey: ZDIOXYYQNQYXCW-JDAUCCIOSA-N
• XLogP: 6.01
• TPSA: 171.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.16
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7S,8R,9R,11R,13R,14S)-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-15-[(Z)-4-phenylbut-3-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione?

The IUPAC name of (1S,2R,5R,7S,8R,9R,11R,13R,14S)-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-15-[(Z)-4-phenylbut-3-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione (CID 11542499) is (1S,2R,5R,7S,8R,9R,11R,13R,14S)-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-15-[(Z)-4-phenylbut-3-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione.

What is the SMILES notation for (1S,2R,5R,7S,8R,9R,11R,13R,14S)-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-15-[(Z)-4-phenylbut-3-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione?

The canonical SMILES for (1S,2R,5R,7S,8R,9R,11R,13R,14S)-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-15-[(Z)-4-phenylbut-3-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione is CC[C@H]1OC(=O)[C@H](C)C(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]2N(CC/C=C\c3ccccc3)C(=O)O[C@@]21C.

What is the InChIKey of (1S,2R,5R,7S,8R,9R,11R,13R,14S)-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-15-[(Z)-4-phenylbut-3-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione?

The InChIKey is ZDIOXYYQNQYXCW-JDAUCCIOSA-N. The full InChI is InChI=1S/C49H78N2O13/c1-15-36-49(10)41(51(46(56)64-49)24-20-19-23-34-21-17-16-18-22-34)30(4)38(52)28(2)26-48(9,58-14)43(63-45-39(53)35(50(11)12)25-29(3)59-45)31(5)40(32(6)44(55)61-36)62-37-27-47(8,57-13)42(54)33(7)60-37/h16-19,21-23,28-33,35-37,39-43,45,53-54H,15,20,24-27H2,1-14H3/b23-19-/t28-,29-,30+,31+,32-,33+,35+,36-,37+,39-,40?,41+,42+,43-,45+,47-,48-,49-/m1/s1.

What are the key properties of (1S,2R,5R,7S,8R,9R,11R,13R,14S)-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-15-[(Z)-4-phenylbut-3-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione?

(1S,2R,5R,7S,8R,9R,11R,13R,14S)-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-15-[(Z)-4-phenylbut-3-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione has a molecular weight of 903.16 g/mol, XLogP of 6.01, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7S,8R,9R,11R,13R,14S)-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-15-[(Z)-4-phenylbut-3-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione is sourced from PubChem (CID 11542499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).