(1R,2R,5S,8R,9R,11R)-8-[(3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,15-dihydroxy-10-[(4S,5S,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,3,5,11,15-pentamethyl-13,16-dioxa-3-azabicyclo[7.6.1]hexadecan-12-one

C35H64N2O11 — CID 70974739

About (1R,2R,5S,8R,9R,11R)-8-[(3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,15-dihydroxy-10-[(4S,5S,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,3,5,11,15-pentamethyl-13,16-dioxa-3-azabicyclo[7.6.1]hexadecan-12-one

(1R,2R,5S,8R,9R,11R)-8-[(3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,15-dihydroxy-10-[(4S,5S,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,3,5,11,15-pentamethyl-13,16-dioxa-3-azabicyclo[7.6.1]hexadecan-12-one (PubChem CID 70974739) has the molecular formula C35H64N2O11 and a molecular weight of 688.90 g/mol. Its IUPAC name is (1R,2R,5S,8R,9R,11R)-8-[(3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,15-dihydroxy-10-[(4S,5S,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,3,5,11,15-pentamethyl-13,16-dioxa-3-azabicyclo[7.6.1]hexadecan-12-one.

Molecular Properties

• Compound Name: (1R,2R,5S,8R,9R,11R)-8-[(3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,15-dihydroxy-10-[(4S,5S,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,3,5,11,15-pentamethyl-13,16-dioxa-3-azabicyclo[7.6.1]hexadecan-12-one
• PubChem CID: 70974739
• Molecular Formula: C35H64N2O11
• Molecular Weight: 688.90 g/mol
• Exact Mass: 688.45
• IUPAC Name: (1R,2R,5S,8R,9R,11R)-8-[(3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,15-dihydroxy-10-[(4S,5S,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,3,5,11,15-pentamethyl-13,16-dioxa-3-azabicyclo[7.6.1]hexadecan-12-one
• SMILES: CCC1OC(=O)[C@H](C)C(OC2C[C@H](C)[C@H](O)[C@H](C)O2)[C@H]2O[C@H]([C@@H](C)N(C)C[C@@H](C)CC(O)[C@H]2OC2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)C1(C)O
• InChI: InChI=1S/C35H64N2O11/c1-12-25-35(8,42)32-21(6)37(11)16-17(2)13-24(38)30(48-34-28(40)23(36(9)10)15-19(4)43-34)31(47-32)29(20(5)33(41)45-25)46-26-14-18(3)27(39)22(7)44-26/h17-32,34,38-40,42H,12-16H2,1-11H3/t17-,18-,19+,20+,21+,22-,23-,24?,25?,26?,27-,28-,29?,30+,31+,32+,34?,35?/m0/s1
• InChIKey: DVRWPYZKPXTRSS-LFMKZLOVSA-N
• XLogP: 1.51
• TPSA: 159.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.90
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,8R,9R,11R)-8-[(3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,15-dihydroxy-10-[(4S,5S,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,3,5,11,15-pentamethyl-13,16-dioxa-3-azabicyclo[7.6.1]hexadecan-12-one?

The IUPAC name of (1R,2R,5S,8R,9R,11R)-8-[(3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,15-dihydroxy-10-[(4S,5S,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,3,5,11,15-pentamethyl-13,16-dioxa-3-azabicyclo[7.6.1]hexadecan-12-one (CID 70974739) is (1R,2R,5S,8R,9R,11R)-8-[(3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,15-dihydroxy-10-[(4S,5S,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,3,5,11,15-pentamethyl-13,16-dioxa-3-azabicyclo[7.6.1]hexadecan-12-one.

What is the SMILES notation for (1R,2R,5S,8R,9R,11R)-8-[(3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,15-dihydroxy-10-[(4S,5S,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,3,5,11,15-pentamethyl-13,16-dioxa-3-azabicyclo[7.6.1]hexadecan-12-one?

The canonical SMILES for (1R,2R,5S,8R,9R,11R)-8-[(3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,15-dihydroxy-10-[(4S,5S,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,3,5,11,15-pentamethyl-13,16-dioxa-3-azabicyclo[7.6.1]hexadecan-12-one is CCC1OC(=O)[C@H](C)C(OC2C[C@H](C)[C@H](O)[C@H](C)O2)[C@H]2O[C@H]([C@@H](C)N(C)C[C@@H](C)CC(O)[C@H]2OC2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)C1(C)O.

What is the InChIKey of (1R,2R,5S,8R,9R,11R)-8-[(3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,15-dihydroxy-10-[(4S,5S,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,3,5,11,15-pentamethyl-13,16-dioxa-3-azabicyclo[7.6.1]hexadecan-12-one?

The InChIKey is DVRWPYZKPXTRSS-LFMKZLOVSA-N. The full InChI is InChI=1S/C35H64N2O11/c1-12-25-35(8,42)32-21(6)37(11)16-17(2)13-24(38)30(48-34-28(40)23(36(9)10)15-19(4)43-34)31(47-32)29(20(5)33(41)45-25)46-26-14-18(3)27(39)22(7)44-26/h17-32,34,38-40,42H,12-16H2,1-11H3/t17-,18-,19+,20+,21+,22-,23-,24?,25?,26?,27-,28-,29?,30+,31+,32+,34?,35?/m0/s1.

What are the key properties of (1R,2R,5S,8R,9R,11R)-8-[(3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,15-dihydroxy-10-[(4S,5S,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,3,5,11,15-pentamethyl-13,16-dioxa-3-azabicyclo[7.6.1]hexadecan-12-one?

(1R,2R,5S,8R,9R,11R)-8-[(3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,15-dihydroxy-10-[(4S,5S,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,3,5,11,15-pentamethyl-13,16-dioxa-3-azabicyclo[7.6.1]hexadecan-12-one has a molecular weight of 688.90 g/mol, XLogP of 1.51, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5S,8R,9R,11R)-8-[(3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,15-dihydroxy-10-[(4S,5S,6S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,3,5,11,15-pentamethyl-13,16-dioxa-3-azabicyclo[7.6.1]hexadecan-12-one is sourced from PubChem (CID 70974739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).