(1R,2S,3R,6R,7S,8S,9R,10S,12R)-3-[(2R,3R)-2,3-dihydroxyhexan-2-yl]-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-(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

C38H69NO12 — CID 161350019

About (1R,2S,3R,6R,7S,8S,9R,10S,12R)-3-[(2R,3R)-2,3-dihydroxyhexan-2-yl]-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-(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

(1R,2S,3R,6R,7S,8S,9R,10S,12R)-3-[(2R,3R)-2,3-dihydroxyhexan-2-yl]-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-(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 161350019) has the molecular formula C38H69NO12 and a molecular weight of 731.96 g/mol. Its IUPAC name is (1R,2S,3R,6R,7S,8S,9R,10S,12R)-3-[(2R,3R)-2,3-dihydroxyhexan-2-yl]-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-(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: (1R,2S,3R,6R,7S,8S,9R,10S,12R)-3-[(2R,3R)-2,3-dihydroxyhexan-2-yl]-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-(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: 161350019
• Molecular Formula: C38H69NO12
• Molecular Weight: 731.96 g/mol
• Exact Mass: 731.48
• IUPAC Name: (1R,2S,3R,6R,7S,8S,9R,10S,12R)-3-[(2R,3R)-2,3-dihydroxyhexan-2-yl]-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-(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: CCC[C@@H](O)[C@@](C)(O)[C@@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@]2(C)C[C@@H](C)[C@@H](O2)[C@@H]1C
• InChI: InChI=1S/C38H69NO12/c1-14-15-26(40)38(10,44)33-21(4)29-19(2)17-37(9,51-29)32(50-35-28(41)25(39(11)12)16-20(3)46-35)22(5)30(23(6)34(43)49-33)48-27-18-36(8,45-13)31(42)24(7)47-27/h19-33,35,40-42,44H,14-18H2,1-13H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,28?,29-,30+,31?,32-,33-,35?,36?,37+,38-/m1/s1
• InChIKey: VNUQKWOBSPFWEW-JVMUSLBNSA-N
• XLogP: 3.01
• TPSA: 165.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.96
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,6R,7S,8S,9R,10S,12R)-3-[(2R,3R)-2,3-dihydroxyhexan-2-yl]-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-(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 (1R,2S,3R,6R,7S,8S,9R,10S,12R)-3-[(2R,3R)-2,3-dihydroxyhexan-2-yl]-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-(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 161350019) is (1R,2S,3R,6R,7S,8S,9R,10S,12R)-3-[(2R,3R)-2,3-dihydroxyhexan-2-yl]-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-(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 (1R,2S,3R,6R,7S,8S,9R,10S,12R)-3-[(2R,3R)-2,3-dihydroxyhexan-2-yl]-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-(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 (1R,2S,3R,6R,7S,8S,9R,10S,12R)-3-[(2R,3R)-2,3-dihydroxyhexan-2-yl]-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-(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 CCC[C@@H](O)[C@@](C)(O)[C@@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@]2(C)C[C@@H](C)[C@@H](O2)[C@@H]1C.

What is the InChIKey of (1R,2S,3R,6R,7S,8S,9R,10S,12R)-3-[(2R,3R)-2,3-dihydroxyhexan-2-yl]-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-(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 VNUQKWOBSPFWEW-JVMUSLBNSA-N. The full InChI is InChI=1S/C38H69NO12/c1-14-15-26(40)38(10,44)33-21(4)29-19(2)17-37(9,51-29)32(50-35-28(41)25(39(11)12)16-20(3)46-35)22(5)30(23(6)34(43)49-33)48-27-18-36(8,45-13)31(42)24(7)47-27/h19-33,35,40-42,44H,14-18H2,1-13H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,28?,29-,30+,31?,32-,33-,35?,36?,37+,38-/m1/s1.

What are the key properties of (1R,2S,3R,6R,7S,8S,9R,10S,12R)-3-[(2R,3R)-2,3-dihydroxyhexan-2-yl]-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-(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?

(1R,2S,3R,6R,7S,8S,9R,10S,12R)-3-[(2R,3R)-2,3-dihydroxyhexan-2-yl]-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-(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 731.96 g/mol, XLogP of 3.01, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,6R,7S,8S,9R,10S,12R)-3-[(2R,3R)-2,3-dihydroxyhexan-2-yl]-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-(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 161350019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).