(2S,3R,6R,7S,8S,9S)-9-[(2S)-4-[(4-chlorophenyl)methyl-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

C43H70ClNO12 — CID 140536760

About (2S,3R,6R,7S,8S,9S)-9-[(2S)-4-[(4-chlorophenyl)methyl-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,9S)-9-[(2S)-4-[(4-chlorophenyl)methyl-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 140536760) has the molecular formula C43H70ClNO12 and a molecular weight of 828.48 g/mol. Its IUPAC name is (2S,3R,6R,7S,8S,9S)-9-[(2S)-4-[(4-chlorophenyl)methyl-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,9S)-9-[(2S)-4-[(4-chlorophenyl)methyl-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: 140536760
• Molecular Formula: C43H70ClNO12
• Molecular Weight: 828.48 g/mol
• Exact Mass: 827.46
• IUPAC Name: (2S,3R,6R,7S,8S,9S)-9-[(2S)-4-[(4-chlorophenyl)methyl-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(N(C)Cc3ccc(Cl)cc3)C2O)C2(C)CC(C)C(O2)[C@@H]1C
• InChI: InChI=1S/C43H70ClNO12/c1-13-31(46)43(10,50)38-24(4)34-22(2)19-42(9,57-34)37(56-40-33(47)30(18-23(3)52-40)45(11)21-28-14-16-29(44)17-15-28)25(5)35(26(6)39(49)55-38)54-32-20-41(8,51-12)36(48)27(7)53-32/h14-17,22-27,30-38,40,46-48,50H,13,18-21H2,1-12H3/t22?,23?,24-,25-,26+,27?,30?,31+,32-,33?,34?,35-,36-,37-,38+,40-,41?,42?,43+/m0/s1
• InChIKey: HSIKJPIUCDZSMG-UULNWIFLSA-N
• XLogP: 4.85
• TPSA: 165.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.48
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6R,7S,8S,9S)-9-[(2S)-4-[(4-chlorophenyl)methyl-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,9S)-9-[(2S)-4-[(4-chlorophenyl)methyl-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 140536760) is (2S,3R,6R,7S,8S,9S)-9-[(2S)-4-[(4-chlorophenyl)methyl-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,9S)-9-[(2S)-4-[(4-chlorophenyl)methyl-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,9S)-9-[(2S)-4-[(4-chlorophenyl)methyl-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(N(C)Cc3ccc(Cl)cc3)C2O)C2(C)CC(C)C(O2)[C@@H]1C.

What is the InChIKey of (2S,3R,6R,7S,8S,9S)-9-[(2S)-4-[(4-chlorophenyl)methyl-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 HSIKJPIUCDZSMG-UULNWIFLSA-N. The full InChI is InChI=1S/C43H70ClNO12/c1-13-31(46)43(10,50)38-24(4)34-22(2)19-42(9,57-34)37(56-40-33(47)30(18-23(3)52-40)45(11)21-28-14-16-29(44)17-15-28)25(5)35(26(6)39(49)55-38)54-32-20-41(8,51-12)36(48)27(7)53-32/h14-17,22-27,30-38,40,46-48,50H,13,18-21H2,1-12H3/t22?,23?,24-,25-,26+,27?,30?,31+,32-,33?,34?,35-,36-,37-,38+,40-,41?,42?,43+/m0/s1.

What are the key properties of (2S,3R,6R,7S,8S,9S)-9-[(2S)-4-[(4-chlorophenyl)methyl-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,9S)-9-[(2S)-4-[(4-chlorophenyl)methyl-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 828.48 g/mol, XLogP of 4.85, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,6R,7S,8S,9S)-9-[(2S)-4-[(4-chlorophenyl)methyl-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 140536760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).