(1S,2R,5R,6S,7S,8R,9R,11R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,15-trione

C47H75NO13 — CID 10102113

About (1S,2R,5R,6S,7S,8R,9R,11R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,15-trione

(1S,2R,5R,6S,7S,8R,9R,11R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,15-trione (PubChem CID 10102113) has the molecular formula C47H75NO13 and a molecular weight of 862.11 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S,8R,9R,11R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,15-trione.

Molecular Properties

• Compound Name: (1S,2R,5R,6S,7S,8R,9R,11R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,15-trione
• PubChem CID: 10102113
• Molecular Formula: C47H75NO13
• Molecular Weight: 862.11 g/mol
• Exact Mass: 861.52
• IUPAC Name: (1S,2R,5R,6S,7S,8R,9R,11R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,15-trione
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCc3ccccc3)[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(C)[C@@H]2C(=O)CO[C@]12C
• InChI: InChI=1S/C47H75NO13/c1-15-35-47(10)37(34(49)25-56-47)28(4)38(50)26(2)22-45(8,53-13)41(61-44-39(51)33(48(11)12)21-27(3)57-44)29(5)40(30(6)43(52)59-35)60-36-23-46(9,54-14)42(31(7)58-36)55-24-32-19-17-16-18-20-32/h16-20,26-31,33,35-37,39-42,44,51H,15,21-25H2,1-14H3/t26-,27-,28?,29+,30-,31+,33+,35-,36+,37-,39-,40+,41-,42+,44+,45-,46-,47-/m1/s1
• InChIKey: SITYWLLPJRMMDN-WYJPBIGZSA-N
• XLogP: 5.53
• TPSA: 157.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.11
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of (1S,2R,5R,6S,7S,8R,9R,11R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,15-trione (CID 10102113) is (1S,2R,5R,6S,7S,8R,9R,11R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,15-trione.

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

The canonical SMILES for (1S,2R,5R,6S,7S,8R,9R,11R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,15-trione is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCc3ccccc3)[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(C)[C@@H]2C(=O)CO[C@]12C.

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

The InChIKey is SITYWLLPJRMMDN-WYJPBIGZSA-N. The full InChI is InChI=1S/C47H75NO13/c1-15-35-47(10)37(34(49)25-56-47)28(4)38(50)26(2)22-45(8,53-13)41(61-44-39(51)33(48(11)12)21-27(3)57-44)29(5)40(30(6)43(52)59-35)60-36-23-46(9,54-14)42(31(7)58-36)55-24-32-19-17-16-18-20-32/h16-20,26-31,33,35-37,39-42,44,51H,15,21-25H2,1-14H3/t26-,27-,28?,29+,30-,31+,33+,35-,36+,37-,39-,40+,41-,42+,44+,45-,46-,47-/m1/s1.

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

(1S,2R,5R,6S,7S,8R,9R,11R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,15-trione has a molecular weight of 862.11 g/mol, XLogP of 5.53, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7S,8R,9R,11R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,15-trione is sourced from PubChem (CID 10102113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).