(2S,3R,6R,7S,8S,9R)-9-[(2S)-4-[(4-chlorophenyl)methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one

C42H68ClNO12 — CID 140536784

About (2S,3R,6R,7S,8S,9R)-9-[(2S)-4-[(4-chlorophenyl)methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one

(2S,3R,6R,7S,8S,9R)-9-[(2S)-4-[(4-chlorophenyl)methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one (PubChem CID 140536784) has the molecular formula C42H68ClNO12 and a molecular weight of 814.45 g/mol. Its IUPAC name is (2S,3R,6R,7S,8S,9R)-9-[(2S)-4-[(4-chlorophenyl)methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one.

Molecular Properties

• Compound Name: (2S,3R,6R,7S,8S,9R)-9-[(2S)-4-[(4-chlorophenyl)methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one
• PubChem CID: 140536784
• Molecular Formula: C42H68ClNO12
• Molecular Weight: 814.45 g/mol
• Exact Mass: 813.44
• IUPAC Name: (2S,3R,6R,7S,8S,9R)-9-[(2S)-4-[(4-chlorophenyl)methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one
• SMILES: CC[C@@H](O)[C@@](C)(O)[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(C)(OC)[C@@H](O)C(C)O2)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(NCc3ccc(Cl)cc3)C2O)C2(C)CC(C)C(O2)[C@@H]1C
• InChI: InChI=1S/C42H68ClNO12/c1-12-30(45)42(10,49)37-23(4)33-21(2)18-41(9,56-33)36(55-39-32(46)29(17-22(3)51-39)44-20-27-13-15-28(43)16-14-27)24(5)34(25(6)38(48)54-37)53-31-19-40(8,50-11)35(47)26(7)52-31/h13-16,21-26,29-37,39,44-47,49H,12,17-20H2,1-11H3/t21?,22?,23-,24-,25+,26?,29?,30+,31-,32?,33?,34-,35-,36+,37+,39-,40?,41?,42+/m0/s1
• InChIKey: LLJZTHSSPLMASI-MHLHAMIISA-N
• XLogP: 4.50
• TPSA: 174.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.45
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6R,7S,8S,9R)-9-[(2S)-4-[(4-chlorophenyl)methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one?

The IUPAC name of (2S,3R,6R,7S,8S,9R)-9-[(2S)-4-[(4-chlorophenyl)methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one (CID 140536784) is (2S,3R,6R,7S,8S,9R)-9-[(2S)-4-[(4-chlorophenyl)methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one.

What is the SMILES notation for (2S,3R,6R,7S,8S,9R)-9-[(2S)-4-[(4-chlorophenyl)methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one?

The canonical SMILES for (2S,3R,6R,7S,8S,9R)-9-[(2S)-4-[(4-chlorophenyl)methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one is CC[C@@H](O)[C@@](C)(O)[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(C)(OC)[C@@H](O)C(C)O2)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(NCc3ccc(Cl)cc3)C2O)C2(C)CC(C)C(O2)[C@@H]1C.

What is the InChIKey of (2S,3R,6R,7S,8S,9R)-9-[(2S)-4-[(4-chlorophenyl)methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one?

The InChIKey is LLJZTHSSPLMASI-MHLHAMIISA-N. The full InChI is InChI=1S/C42H68ClNO12/c1-12-30(45)42(10,49)37-23(4)33-21(2)18-41(9,56-33)36(55-39-32(46)29(17-22(3)51-39)44-20-27-13-15-28(43)16-14-27)24(5)34(25(6)38(48)54-37)53-31-19-40(8,50-11)35(47)26(7)52-31/h13-16,21-26,29-37,39,44-47,49H,12,17-20H2,1-11H3/t21?,22?,23-,24-,25+,26?,29?,30+,31-,32?,33?,34-,35-,36+,37+,39-,40?,41?,42+/m0/s1.

What are the key properties of (2S,3R,6R,7S,8S,9R)-9-[(2S)-4-[(4-chlorophenyl)methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one?

(2S,3R,6R,7S,8S,9R)-9-[(2S)-4-[(4-chlorophenyl)methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one has a molecular weight of 814.45 g/mol, XLogP of 4.50, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,6R,7S,8S,9R)-9-[(2S)-4-[(4-chlorophenyl)methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one is sourced from PubChem (CID 140536784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).