(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[2-[methyl-[(3-pyridin-3-ylphenyl)methyl]amino]ethyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C47H68N4O10 — CID 11578753

IUPAC(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[2-[methyl-[(3-pyridin-3-ylphenyl)methyl]amino]ethyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
SMILESC=C[C@]12OC(=O)N(CCN(C)Cc3cccc(-c4cccnc4)c3)[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC
InChIInChI=1S/C47H68N4O10/c1-13-37-47(14-2)41(51(45(56)61-47)22-21-50(11)27-33-17-15-18-34(24-33)35-19-16-20-48-26-35)30(5)38(52)28(3)25-46(8,57-12)42(31(6)39(53)32(7)43(55)59-37)60-44-40(54)36(49(9)10)23-29(4)58-44/h14-20,24,26,28-32,36-37,40-42,44,54H,2,13,21-23,25,27H2,1,3-12H3/t28-,29-,30+,31+,32-,36+,37-,40-,41-,42-,44+,46-,47-/m1/s1
InChIKeyVCVNLUDXIGDTIS-PHOPDOBFSA-N
MW849.08 g/mol
LogP5.55
Rot. Bonds12

About (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[2-[methyl-[(3-pyridin-3-ylphenyl)methyl]amino]ethyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[2-[methyl-[(3-pyridin-3-ylphenyl)methyl]amino]ethyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 11578753) has the molecular formula C47H68N4O10 and a molecular weight of 849.08 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[2-[methyl-[(3-pyridin-3-ylphenyl)methyl]amino]ethyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

Compound Name(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[2-[methyl-[(3-pyridin-3-ylphenyl)methyl]amino]ethyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
PubChem CID11578753
Molecular FormulaC47H68N4O10
Molecular Weight849.08 g/mol
Exact Mass848.49
IUPAC Name(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[2-[methyl-[(3-pyridin-3-ylphenyl)methyl]amino]ethyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
SMILESC=C[C@]12OC(=O)N(CCN(C)Cc3cccc(-c4cccnc4)c3)[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC
InChIInChI=1S/C47H68N4O10/c1-13-37-47(14-2)41(51(45(56)61-47)22-21-50(11)27-33-17-15-18-34(24-33)35-19-16-20-48-26-35)30(5)38(52)28(3)25-46(8,57-12)42(31(6)39(53)32(7)43(55)59-37)60-44-40(54)36(49(9)10)23-29(4)58-44/h14-20,24,26,28-32,36-37,40-42,44,54H,2,13,21-23,25,27H2,1,3-12H3/t28-,29-,30+,31+,32-,36+,37-,40-,41-,42-,44+,46-,47-/m1/s1
InChIKeyVCVNLUDXIGDTIS-PHOPDOBFSA-N
XLogP5.55
TPSA157.27 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.08
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[2-[methyl-[(3-pyridin-3-ylphenyl)methyl]amino]ethyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[2-[methyl-[(3-pyridin-3-ylphenyl)methyl]amino]ethyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The IUPAC name of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[2-[methyl-[(3-pyridin-3-ylphenyl)methyl]amino]ethyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 11578753) is (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[2-[methyl-[(3-pyridin-3-ylphenyl)methyl]amino]ethyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.
What is the SMILES notation for (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[2-[methyl-[(3-pyridin-3-ylphenyl)methyl]amino]ethyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The canonical SMILES for (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[2-[methyl-[(3-pyridin-3-ylphenyl)methyl]amino]ethyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is C=C[C@]12OC(=O)N(CCN(C)Cc3cccc(-c4cccnc4)c3)[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC.
What is the InChIKey of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[2-[methyl-[(3-pyridin-3-ylphenyl)methyl]amino]ethyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The InChIKey is VCVNLUDXIGDTIS-PHOPDOBFSA-N. The full InChI is InChI=1S/C47H68N4O10/c1-13-37-47(14-2)41(51(45(56)61-47)22-21-50(11)27-33-17-15-18-34(24-33)35-19-16-20-48-26-35)30(5)38(52)28(3)25-46(8,57-12)42(31(6)39(53)32(7)43(55)59-37)60-44-40(54)36(49(9)10)23-29(4)58-44/h14-20,24,26,28-32,36-37,40-42,44,54H,2,13,21-23,25,27H2,1,3-12H3/t28-,29-,30+,31+,32-,36+,37-,40-,41-,42-,44+,46-,47-/m1/s1.
What are the key properties of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[2-[methyl-[(3-pyridin-3-ylphenyl)methyl]amino]ethyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[2-[methyl-[(3-pyridin-3-ylphenyl)methyl]amino]ethyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 849.08 g/mol, XLogP of 5.55, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[2-[methyl-[(3-pyridin-3-ylphenyl)methyl]amino]ethyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 11578753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).