(3S,5S,6S,7R,8S,9R,12R,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-[(2R,3R,4S,5R,6S)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14-hydroxy-8-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione

C41H70FNO16 — CID 11193771

About (3S,5S,6S,7R,8S,9R,12R,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-[(2R,3R,4S,5R,6S)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14-hydroxy-8-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione

(3S,5S,6S,7R,8S,9R,12R,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-[(2R,3R,4S,5R,6S)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14-hydroxy-8-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione (PubChem CID 11193771) has the molecular formula C41H70FNO16 and a molecular weight of 852.00 g/mol. Its IUPAC name is (3S,5S,6S,7R,8S,9R,12R,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-[(2R,3R,4S,5R,6S)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14-hydroxy-8-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione.

Molecular Properties

• Compound Name: (3S,5S,6S,7R,8S,9R,12R,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-[(2R,3R,4S,5R,6S)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14-hydroxy-8-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione
• PubChem CID: 11193771
• Molecular Formula: C41H70FNO16
• Molecular Weight: 852.00 g/mol
• Exact Mass: 851.47
• IUPAC Name: (3S,5S,6S,7R,8S,9R,12R,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-[(2R,3R,4S,5R,6S)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14-hydroxy-8-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione
• SMILES: CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O[C@@H]3O[C@H](CF)[C@H](O)[C@H](O)[C@H]3O)[C@@H](C)C[C@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O
• InChI: InChI=1S/C41H70FNO16/c1-17-14-41(16-52-41)37(49)20(4)29(44)19(3)23(7)55-38(50)22(6)35(57-28-13-26(51-11)30(45)24(8)54-28)21(5)34(17)58-40-36(25(43(9)10)12-18(2)53-40)59-39-33(48)32(47)31(46)27(15-42)56-39/h17-36,39-40,44-48H,12-16H2,1-11H3/t17-,18+,19-,20+,21+,22+,23+,24-,25-,26-,27+,28-,29-,30-,31-,32-,33+,34-,35-,36+,39-,40-,41-/m0/s1
• InChIKey: LPRCYSJRFHKEFX-YGIXBYGXSA-N
• XLogP: 0.71
• TPSA: 224.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.00
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S,7R,8S,9R,12R,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-[(2R,3R,4S,5R,6S)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14-hydroxy-8-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione?

The IUPAC name of (3S,5S,6S,7R,8S,9R,12R,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-[(2R,3R,4S,5R,6S)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14-hydroxy-8-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione (CID 11193771) is (3S,5S,6S,7R,8S,9R,12R,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-[(2R,3R,4S,5R,6S)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14-hydroxy-8-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione.

What is the SMILES notation for (3S,5S,6S,7R,8S,9R,12R,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-[(2R,3R,4S,5R,6S)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14-hydroxy-8-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione?

The canonical SMILES for (3S,5S,6S,7R,8S,9R,12R,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-[(2R,3R,4S,5R,6S)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14-hydroxy-8-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione is CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O[C@@H]3O[C@H](CF)[C@H](O)[C@H](O)[C@H]3O)[C@@H](C)C[C@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O.

What is the InChIKey of (3S,5S,6S,7R,8S,9R,12R,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-[(2R,3R,4S,5R,6S)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14-hydroxy-8-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione?

The InChIKey is LPRCYSJRFHKEFX-YGIXBYGXSA-N. The full InChI is InChI=1S/C41H70FNO16/c1-17-14-41(16-52-41)37(49)20(4)29(44)19(3)23(7)55-38(50)22(6)35(57-28-13-26(51-11)30(45)24(8)54-28)21(5)34(17)58-40-36(25(43(9)10)12-18(2)53-40)59-39-33(48)32(47)31(46)27(15-42)56-39/h17-36,39-40,44-48H,12-16H2,1-11H3/t17-,18+,19-,20+,21+,22+,23+,24-,25-,26-,27+,28-,29-,30-,31-,32-,33+,34-,35-,36+,39-,40-,41-/m0/s1.

What are the key properties of (3S,5S,6S,7R,8S,9R,12R,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-[(2R,3R,4S,5R,6S)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14-hydroxy-8-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione?

(3S,5S,6S,7R,8S,9R,12R,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-[(2R,3R,4S,5R,6S)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14-hydroxy-8-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione has a molecular weight of 852.00 g/mol, XLogP of 0.71, 9 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,6S,7R,8S,9R,12R,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-[(2R,3R,4S,5R,6S)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14-hydroxy-8-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione is sourced from PubChem (CID 11193771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).