(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-[(5-pyridin-3-ylthiophen-2-yl)methyl]amino]ethyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C45H66N4O10S — CID 11686553

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-[(5-pyridin-3-ylthiophen-2-yl)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)Cc3ccc(-c4cccnc4)s3)[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/C45H66N4O10S/c1-13-35-45(14-2)39(49(43(54)59-45)21-20-48(11)25-32-17-18-34(60-32)31-16-15-19-46-24-31)28(5)36(50)26(3)23-44(8,55-12)40(29(6)37(51)30(7)41(53)57-35)58-42-38(52)33(47(9)10)22-27(4)56-42/h14-19,24,26-30,33,35,38-40,42,52H,2,13,20-23,25H2,1,3-12H3/t26-,27-,28+,29+,30-,33+,35-,38-,39-,40-,42+,44-,45-/m1/s1
InChIKeyVOYGQUQGQIUJCP-GZMKGZMQSA-N
MW855.11 g/mol
LogP5.61
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-[(5-pyridin-3-ylthiophen-2-yl)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-[(5-pyridin-3-ylthiophen-2-yl)methyl]amino]ethyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 11686553) has the molecular formula C45H66N4O10S and a molecular weight of 855.11 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-[(5-pyridin-3-ylthiophen-2-yl)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-[(5-pyridin-3-ylthiophen-2-yl)methyl]amino]ethyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
PubChem CID11686553
Molecular FormulaC45H66N4O10S
Molecular Weight855.11 g/mol
Exact Mass854.45
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-[(5-pyridin-3-ylthiophen-2-yl)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)Cc3ccc(-c4cccnc4)s3)[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/C45H66N4O10S/c1-13-35-45(14-2)39(49(43(54)59-45)21-20-48(11)25-32-17-18-34(60-32)31-16-15-19-46-24-31)28(5)36(50)26(3)23-44(8,55-12)40(29(6)37(51)30(7)41(53)57-35)58-42-38(52)33(47(9)10)22-27(4)56-42/h14-19,24,26-30,33,35,38-40,42,52H,2,13,20-23,25H2,1,3-12H3/t26-,27-,28+,29+,30-,33+,35-,38-,39-,40-,42+,44-,45-/m1/s1
InChIKeyVOYGQUQGQIUJCP-GZMKGZMQSA-N
XLogP5.61
TPSA157.27 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.11
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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-[(5-pyridin-3-ylthiophen-2-yl)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-[(5-pyridin-3-ylthiophen-2-yl)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-[(5-pyridin-3-ylthiophen-2-yl)methyl]amino]ethyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 11686553) 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-[(5-pyridin-3-ylthiophen-2-yl)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-[(5-pyridin-3-ylthiophen-2-yl)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-[(5-pyridin-3-ylthiophen-2-yl)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)Cc3ccc(-c4cccnc4)s3)[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-[(5-pyridin-3-ylthiophen-2-yl)methyl]amino]ethyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The InChIKey is VOYGQUQGQIUJCP-GZMKGZMQSA-N. The full InChI is InChI=1S/C45H66N4O10S/c1-13-35-45(14-2)39(49(43(54)59-45)21-20-48(11)25-32-17-18-34(60-32)31-16-15-19-46-24-31)28(5)36(50)26(3)23-44(8,55-12)40(29(6)37(51)30(7)41(53)57-35)58-42-38(52)33(47(9)10)22-27(4)56-42/h14-19,24,26-30,33,35,38-40,42,52H,2,13,20-23,25H2,1,3-12H3/t26-,27-,28+,29+,30-,33+,35-,38-,39-,40-,42+,44-,45-/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-[(5-pyridin-3-ylthiophen-2-yl)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-[(5-pyridin-3-ylthiophen-2-yl)methyl]amino]ethyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 855.11 g/mol, XLogP of 5.61, 12 rotatable bonds, 1 hydrogen bond donors, and 14 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-[(5-pyridin-3-ylthiophen-2-yl)methyl]amino]ethyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 11686553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).