(2S,3R,6R,7S,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-hydroxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-3-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-7-hydroxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one

C65H114N2O20 — CID 159332973

About (2S,3R,6R,7S,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-hydroxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-3-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-7-hydroxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one

(2S,3R,6R,7S,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-hydroxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-3-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-7-hydroxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one (PubChem CID 159332973) has the molecular formula C65H114N2O20 and a molecular weight of 1243.62 g/mol. Its IUPAC name is (2S,3R,6R,7S,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-hydroxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-3-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-7-hydroxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-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,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-hydroxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-3-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-7-hydroxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one
• PubChem CID: 159332973
• Molecular Formula: C65H114N2O20
• Molecular Weight: 1243.62 g/mol
• Exact Mass: 1242.80
• IUPAC Name: (2S,3R,6R,7S,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-hydroxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-3-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-7-hydroxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-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](C)[C@@H](O[C@@H]2OC(C)CC(N3CCOCC3)C2O)[C@]2(C)CC(C)C(O2)[C@@H]1C.CC[C@H]1OC(C)(C)O[C@@]1(C)[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N3CCOCC3)C2O)[C@]2(C)CC(C)C(O2)[C@@H]1C
• InChI: InChI=1S/C34H59NO10.C31H55NO10/c1-11-24-34(10,45-32(7,8)43-24)29-22(6)27-18(2)17-33(9,44-27)28(20(4)25(36)21(5)30(38)41-29)42-31-26(37)23(16-19(3)40-31)35-12-14-39-15-13-35;1-9-22(33)31(8,37)27-20(6)25-16(2)15-30(7,42-25)26(18(4)23(34)19(5)28(36)40-27)41-29-24(35)21(14-17(3)39-29)32-10-12-38-13-11-32/h18-29,31,36-37H,11-17H2,1-10H3;16-27,29,33-35,37H,9-15H2,1-8H3/t18?,19?,20-,21+,22-,23?,24+,25-,26?,27?,28+,29+,31-,33-,34+;16?,17?,18-,19+,20-,21?,22+,23-,24?,25?,26+,27+,29-,30-,31+/m00/s1
• InChIKey: LFEKRTCOGZJYNL-DFMJFNQISA-N
• XLogP: 4.74
• TPSA: 272.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1243.62
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6R,7S,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-hydroxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-3-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-7-hydroxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-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,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-hydroxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-3-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-7-hydroxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one (CID 159332973) is (2S,3R,6R,7S,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-hydroxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-3-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-7-hydroxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-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,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-hydroxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-3-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-7-hydroxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-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,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-hydroxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-3-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-7-hydroxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-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](C)[C@@H](O[C@@H]2OC(C)CC(N3CCOCC3)C2O)[C@]2(C)CC(C)C(O2)[C@@H]1C.CC[C@H]1OC(C)(C)O[C@@]1(C)[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N3CCOCC3)C2O)[C@]2(C)CC(C)C(O2)[C@@H]1C.

What is the InChIKey of (2S,3R,6R,7S,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-hydroxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-3-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-7-hydroxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one?

The InChIKey is LFEKRTCOGZJYNL-DFMJFNQISA-N. The full InChI is InChI=1S/C34H59NO10.C31H55NO10/c1-11-24-34(10,45-32(7,8)43-24)29-22(6)27-18(2)17-33(9,44-27)28(20(4)25(36)21(5)30(38)41-29)42-31-26(37)23(16-19(3)40-31)35-12-14-39-15-13-35;1-9-22(33)31(8,37)27-20(6)25-16(2)15-30(7,42-25)26(18(4)23(34)19(5)28(36)40-27)41-29-24(35)21(14-17(3)39-29)32-10-12-38-13-11-32/h18-29,31,36-37H,11-17H2,1-10H3;16-27,29,33-35,37H,9-15H2,1-8H3/t18?,19?,20-,21+,22-,23?,24+,25-,26?,27?,28+,29+,31-,33-,34+;16?,17?,18-,19+,20-,21?,22+,23-,24?,25?,26+,27+,29-,30-,31+/m00/s1.

What are the key properties of (2S,3R,6R,7S,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-hydroxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-3-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-7-hydroxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one?

(2S,3R,6R,7S,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-hydroxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-3-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-7-hydroxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one has a molecular weight of 1243.62 g/mol, XLogP of 4.74, 11 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,6R,7S,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-hydroxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-3-[(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-7-hydroxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one is sourced from PubChem (CID 159332973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).