(3R,5R,6R,7S,8S,9R,12R,13R,14R,17R)-16-benzylimino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8,13-dihydroxy-5-methoxy-3,5,7,9,13,17-hexamethyl-11,15-dioxa-1-azabicyclo[12.2.1]heptadecan-10-one

C38H63N3O9 — CID 53316577

IUPAC(3R,5R,6R,7S,8S,9R,12R,13R,14R,17R)-16-benzylimino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8,13-dihydroxy-5-methoxy-3,5,7,9,13,17-hexamethyl-11,15-dioxa-1-azabicyclo[12.2.1]heptadecan-10-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN2/C(=N/Cc3ccccc3)O[C@H]([C@H]2C)[C@]1(C)O
InChIInChI=1S/C38H63N3O9/c1-12-29-38(8,45)33-26(6)41(36(50-33)39-20-27-16-14-13-15-17-27)21-22(2)19-37(7,46-11)32(24(4)30(42)25(5)34(44)48-29)49-35-31(43)28(40(9)10)18-23(3)47-35/h13-17,22-26,28-33,35,42-43,45H,12,18-21H2,1-11H3/b39-36-/t22-,23-,24+,25-,26-,28+,29-,30+,31-,32-,33-,35+,37-,38-/m1/s1
InChIKeyNYVFKZAVTVHERE-FJXJVQNXSA-N
MW705.93 g/mol
LogP3.59
Rot. Bonds7

About (3R,5R,6R,7S,8S,9R,12R,13R,14R,17R)-16-benzylimino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8,13-dihydroxy-5-methoxy-3,5,7,9,13,17-hexamethyl-11,15-dioxa-1-azabicyclo[12.2.1]heptadecan-10-one

(3R,5R,6R,7S,8S,9R,12R,13R,14R,17R)-16-benzylimino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8,13-dihydroxy-5-methoxy-3,5,7,9,13,17-hexamethyl-11,15-dioxa-1-azabicyclo[12.2.1]heptadecan-10-one (PubChem CID 53316577) has the molecular formula C38H63N3O9 and a molecular weight of 705.93 g/mol. Its IUPAC name is (3R,5R,6R,7S,8S,9R,12R,13R,14R,17R)-16-benzylimino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8,13-dihydroxy-5-methoxy-3,5,7,9,13,17-hexamethyl-11,15-dioxa-1-azabicyclo[12.2.1]heptadecan-10-one.

Molecular Properties

Compound Name(3R,5R,6R,7S,8S,9R,12R,13R,14R,17R)-16-benzylimino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8,13-dihydroxy-5-methoxy-3,5,7,9,13,17-hexamethyl-11,15-dioxa-1-azabicyclo[12.2.1]heptadecan-10-one
PubChem CID53316577
Molecular FormulaC38H63N3O9
Molecular Weight705.93 g/mol
Exact Mass705.46
IUPAC Name(3R,5R,6R,7S,8S,9R,12R,13R,14R,17R)-16-benzylimino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8,13-dihydroxy-5-methoxy-3,5,7,9,13,17-hexamethyl-11,15-dioxa-1-azabicyclo[12.2.1]heptadecan-10-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN2/C(=N/Cc3ccccc3)O[C@H]([C@H]2C)[C@]1(C)O
InChIInChI=1S/C38H63N3O9/c1-12-29-38(8,45)33-26(6)41(36(50-33)39-20-27-16-14-13-15-17-27)21-22(2)19-37(7,46-11)32(24(4)30(42)25(5)34(44)48-29)49-35-31(43)28(40(9)10)18-23(3)47-35/h13-17,22-26,28-33,35,42-43,45H,12,18-21H2,1-11H3/b39-36-/t22-,23-,24+,25-,26-,28+,29-,30+,31-,32-,33-,35+,37-,38-/m1/s1
InChIKeyNYVFKZAVTVHERE-FJXJVQNXSA-N
XLogP3.59
TPSA142.75 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.93
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3R,5R,6R,7S,8S,9R,12R,13R,14R,17R)-16-benzylimino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8,13-dihydroxy-5-methoxy-3,5,7,9,13,17-hexamethyl-11,15-dioxa-1-azabicyclo[12.2.1]heptadecan-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,6R,7S,8S,9R,12R,13R,14R,17R)-16-benzylimino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8,13-dihydroxy-5-methoxy-3,5,7,9,13,17-hexamethyl-11,15-dioxa-1-azabicyclo[12.2.1]heptadecan-10-one?
The IUPAC name of (3R,5R,6R,7S,8S,9R,12R,13R,14R,17R)-16-benzylimino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8,13-dihydroxy-5-methoxy-3,5,7,9,13,17-hexamethyl-11,15-dioxa-1-azabicyclo[12.2.1]heptadecan-10-one (CID 53316577) is (3R,5R,6R,7S,8S,9R,12R,13R,14R,17R)-16-benzylimino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8,13-dihydroxy-5-methoxy-3,5,7,9,13,17-hexamethyl-11,15-dioxa-1-azabicyclo[12.2.1]heptadecan-10-one.
What is the SMILES notation for (3R,5R,6R,7S,8S,9R,12R,13R,14R,17R)-16-benzylimino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8,13-dihydroxy-5-methoxy-3,5,7,9,13,17-hexamethyl-11,15-dioxa-1-azabicyclo[12.2.1]heptadecan-10-one?
The canonical SMILES for (3R,5R,6R,7S,8S,9R,12R,13R,14R,17R)-16-benzylimino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8,13-dihydroxy-5-methoxy-3,5,7,9,13,17-hexamethyl-11,15-dioxa-1-azabicyclo[12.2.1]heptadecan-10-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN2/C(=N/Cc3ccccc3)O[C@H]([C@H]2C)[C@]1(C)O.
What is the InChIKey of (3R,5R,6R,7S,8S,9R,12R,13R,14R,17R)-16-benzylimino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8,13-dihydroxy-5-methoxy-3,5,7,9,13,17-hexamethyl-11,15-dioxa-1-azabicyclo[12.2.1]heptadecan-10-one?
The InChIKey is NYVFKZAVTVHERE-FJXJVQNXSA-N. The full InChI is InChI=1S/C38H63N3O9/c1-12-29-38(8,45)33-26(6)41(36(50-33)39-20-27-16-14-13-15-17-27)21-22(2)19-37(7,46-11)32(24(4)30(42)25(5)34(44)48-29)49-35-31(43)28(40(9)10)18-23(3)47-35/h13-17,22-26,28-33,35,42-43,45H,12,18-21H2,1-11H3/b39-36-/t22-,23-,24+,25-,26-,28+,29-,30+,31-,32-,33-,35+,37-,38-/m1/s1.
What are the key properties of (3R,5R,6R,7S,8S,9R,12R,13R,14R,17R)-16-benzylimino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8,13-dihydroxy-5-methoxy-3,5,7,9,13,17-hexamethyl-11,15-dioxa-1-azabicyclo[12.2.1]heptadecan-10-one?
(3R,5R,6R,7S,8S,9R,12R,13R,14R,17R)-16-benzylimino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8,13-dihydroxy-5-methoxy-3,5,7,9,13,17-hexamethyl-11,15-dioxa-1-azabicyclo[12.2.1]heptadecan-10-one has a molecular weight of 705.93 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6R,7S,8S,9R,12R,13R,14R,17R)-16-benzylimino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8,13-dihydroxy-5-methoxy-3,5,7,9,13,17-hexamethyl-11,15-dioxa-1-azabicyclo[12.2.1]heptadecan-10-one is sourced from PubChem (CID 53316577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).