(3R,5R,6R,7S,8S,9R,12R,14R,15R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,14-dihydroxy-8-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,13,15-hexamethyl-11,16-dioxa-2-azabicyclo[11.2.1]hexadec-1-en-10-one

C37H66N2O12 — CID 131637122

About (3R,5R,6R,7S,8S,9R,12R,14R,15R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,14-dihydroxy-8-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,13,15-hexamethyl-11,16-dioxa-2-azabicyclo[11.2.1]hexadec-1-en-10-one

(3R,5R,6R,7S,8S,9R,12R,14R,15R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,14-dihydroxy-8-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,13,15-hexamethyl-11,16-dioxa-2-azabicyclo[11.2.1]hexadec-1-en-10-one (PubChem CID 131637122) has the molecular formula C37H66N2O12 and a molecular weight of 730.94 g/mol. Its IUPAC name is (3R,5R,6R,7S,8S,9R,12R,14R,15R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,14-dihydroxy-8-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,13,15-hexamethyl-11,16-dioxa-2-azabicyclo[11.2.1]hexadec-1-en-10-one.

Molecular Properties

• Compound Name: (3R,5R,6R,7S,8S,9R,12R,14R,15R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,14-dihydroxy-8-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,13,15-hexamethyl-11,16-dioxa-2-azabicyclo[11.2.1]hexadec-1-en-10-one
• PubChem CID: 131637122
• Molecular Formula: C37H66N2O12
• Molecular Weight: 730.94 g/mol
• Exact Mass: 730.46
• IUPAC Name: (3R,5R,6R,7S,8S,9R,12R,14R,15R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,14-dihydroxy-8-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,13,15-hexamethyl-11,16-dioxa-2-azabicyclo[11.2.1]hexadec-1-en-10-one
• SMILES: CC[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@](C)(O)C[C@@H](C)/N=C2\OC1(C)[C@H](O)[C@H]2C
• InChI: InChI=1S/C37H66N2O12/c1-14-25-37(10)29(41)22(6)32(51-37)38-18(2)16-35(8,44)31(50-34-27(40)24(39(11)12)15-19(3)46-34)20(4)28(21(5)33(43)48-25)49-26-17-36(9,45-13)30(42)23(7)47-26/h18-31,34,40-42,44H,14-17H2,1-13H3/b38-32-/t18-,19?,20+,21-,22-,23?,24?,25-,26?,27?,28+,29-,30?,31-,34?,35-,36?,37?/m1/s1
• InChIKey: GULQTHHZACCSIH-FZYGFTDRSA-N
• XLogP: 2.41
• TPSA: 178.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.94
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6R,7S,8S,9R,12R,14R,15R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,14-dihydroxy-8-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,13,15-hexamethyl-11,16-dioxa-2-azabicyclo[11.2.1]hexadec-1-en-10-one?

The IUPAC name of (3R,5R,6R,7S,8S,9R,12R,14R,15R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,14-dihydroxy-8-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,13,15-hexamethyl-11,16-dioxa-2-azabicyclo[11.2.1]hexadec-1-en-10-one (CID 131637122) is (3R,5R,6R,7S,8S,9R,12R,14R,15R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,14-dihydroxy-8-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,13,15-hexamethyl-11,16-dioxa-2-azabicyclo[11.2.1]hexadec-1-en-10-one.

What is the SMILES notation for (3R,5R,6R,7S,8S,9R,12R,14R,15R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,14-dihydroxy-8-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,13,15-hexamethyl-11,16-dioxa-2-azabicyclo[11.2.1]hexadec-1-en-10-one?

The canonical SMILES for (3R,5R,6R,7S,8S,9R,12R,14R,15R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,14-dihydroxy-8-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,13,15-hexamethyl-11,16-dioxa-2-azabicyclo[11.2.1]hexadec-1-en-10-one is CC[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@](C)(O)C[C@@H](C)/N=C2\OC1(C)[C@H](O)[C@H]2C.

What is the InChIKey of (3R,5R,6R,7S,8S,9R,12R,14R,15R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,14-dihydroxy-8-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,13,15-hexamethyl-11,16-dioxa-2-azabicyclo[11.2.1]hexadec-1-en-10-one?

The InChIKey is GULQTHHZACCSIH-FZYGFTDRSA-N. The full InChI is InChI=1S/C37H66N2O12/c1-14-25-37(10)29(41)22(6)32(51-37)38-18(2)16-35(8,44)31(50-34-27(40)24(39(11)12)15-19(3)46-34)20(4)28(21(5)33(43)48-25)49-26-17-36(9,45-13)30(42)23(7)47-26/h18-31,34,40-42,44H,14-17H2,1-13H3/b38-32-/t18-,19?,20+,21-,22-,23?,24?,25-,26?,27?,28+,29-,30?,31-,34?,35-,36?,37?/m1/s1.

What are the key properties of (3R,5R,6R,7S,8S,9R,12R,14R,15R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,14-dihydroxy-8-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,13,15-hexamethyl-11,16-dioxa-2-azabicyclo[11.2.1]hexadec-1-en-10-one?

(3R,5R,6R,7S,8S,9R,12R,14R,15R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,14-dihydroxy-8-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,13,15-hexamethyl-11,16-dioxa-2-azabicyclo[11.2.1]hexadec-1-en-10-one has a molecular weight of 730.94 g/mol, XLogP of 2.41, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,6R,7S,8S,9R,12R,14R,15R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,14-dihydroxy-8-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,13,15-hexamethyl-11,16-dioxa-2-azabicyclo[11.2.1]hexadec-1-en-10-one is sourced from PubChem (CID 131637122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).