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

C45H67N5O11 — CID 23231178

IUPAC(1S,2S,5R,7R,8R,9S,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-15-[4-[4-(4-methoxy-3-pyridinyl)imidazol-1-yl]butyl]-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
SMILESC=C[C@]12OC(=O)N(CCCCn3cnc(-c4cnccc4OC)c3)[C@H]1[C@H](C)C(=O)[C@H](C)C[C@](C)(OC)[C@H](OC1O[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/C45H67N5O11/c1-13-35-45(14-2)39(50(43(55)61-45)20-16-15-19-49-24-32(47-25-49)31-23-46-18-17-34(31)56-11)28(5)36(51)26(3)22-44(8,57-12)40(29(6)37(52)30(7)41(54)59-35)60-42-38(53)33(48(9)10)21-27(4)58-42/h14,17-18,23-30,33,35,38-40,42,53H,2,13,15-16,19-22H2,1,3-12H3/t26-,27-,28-,29+,30-,33+,35+,38-,39+,40-,42?,44+,45-/m1/s1
InChIKeyJKFQHIAZXHHZDN-SRMQPJTGSA-N
MW854.05 g/mol
LogP5.10
Rot. Bonds13

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

(1S,2S,5R,7R,8R,9S,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-15-[4-[4-(4-methoxy-3-pyridinyl)imidazol-1-yl]butyl]-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 23231178) has the molecular formula C45H67N5O11 and a molecular weight of 854.05 g/mol. Its IUPAC name is (1S,2S,5R,7R,8R,9S,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-15-[4-[4-(4-methoxy-3-pyridinyl)imidazol-1-yl]butyl]-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

Compound Name(1S,2S,5R,7R,8R,9S,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-15-[4-[4-(4-methoxy-3-pyridinyl)imidazol-1-yl]butyl]-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
PubChem CID23231178
Molecular FormulaC45H67N5O11
Molecular Weight854.05 g/mol
Exact Mass853.48
IUPAC Name(1S,2S,5R,7R,8R,9S,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-15-[4-[4-(4-methoxy-3-pyridinyl)imidazol-1-yl]butyl]-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
SMILESC=C[C@]12OC(=O)N(CCCCn3cnc(-c4cnccc4OC)c3)[C@H]1[C@H](C)C(=O)[C@H](C)C[C@](C)(OC)[C@H](OC1O[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/C45H67N5O11/c1-13-35-45(14-2)39(50(43(55)61-45)20-16-15-19-49-24-32(47-25-49)31-23-46-18-17-34(31)56-11)28(5)36(51)26(3)22-44(8,57-12)40(29(6)37(52)30(7)41(54)59-35)60-42-38(53)33(48(9)10)21-27(4)58-42/h14,17-18,23-30,33,35,38-40,42,53H,2,13,15-16,19-22H2,1,3-12H3/t26-,27-,28-,29+,30-,33+,35+,38-,39+,40-,42?,44+,45-/m1/s1
InChIKeyJKFQHIAZXHHZDN-SRMQPJTGSA-N
XLogP5.10
TPSA181.08 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.05
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Related Compounds

(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-[4-(4-pyrimidin-5-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 11506063
(1S,2S,5R,7R,8R,9S,11R,13S,14S)-8-[(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-[4-[4-[6-(methylamino)-3-pyridinyl]imidazol-1-yl]butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 23231177
(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(6-chloro-3-pyridinyl)imidazol-1-yl]butyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 59657293
(1S,2S,5R,7R,8R,9S,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-15-[4-[4-(6-ethoxy-3-pyridinyl)imidazol-1-yl]butyl]-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 23231812
(1S,2R,5R,7R,8R,9R,11R,13S,14R)-8-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[4-[4-(2-methoxyphenyl)imidazol-1-yl]butyl]-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 11274451
(1S,9R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 71296916
(8R,9S,11R,13R)-8-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[4-methyl-4-(4-pyridin-3-ylimidazol-1-yl)pentyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 163637594
(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-[4-(2-pyridin-3-yl-1,3-thiazol-5-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 11650802
(1S,2S,5R,7R,8R,9S,11R,13S,14S)-15-[4-[4-(6-chloro-3-pyridinyl)-2-methylimidazol-1-yl]butyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 23233042
(1S,2S,5R,7R,8R,9S,11R,13S,14S)-15-[4-[4-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]butyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 23232946
(1S,2R,5R,7R,8R,9R,11R,13R,14S)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 16738114
(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-[(6-pyridin-3-yl-3-pyridinyl)methyl]amino]ethyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 11700692

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,7R,8R,9S,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-15-[4-[4-(4-methoxy-3-pyridinyl)imidazol-1-yl]butyl]-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The IUPAC name of (1S,2S,5R,7R,8R,9S,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-15-[4-[4-(4-methoxy-3-pyridinyl)imidazol-1-yl]butyl]-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 23231178) is (1S,2S,5R,7R,8R,9S,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-15-[4-[4-(4-methoxy-3-pyridinyl)imidazol-1-yl]butyl]-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.
What is the SMILES notation for (1S,2S,5R,7R,8R,9S,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-15-[4-[4-(4-methoxy-3-pyridinyl)imidazol-1-yl]butyl]-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The canonical SMILES for (1S,2S,5R,7R,8R,9S,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-15-[4-[4-(4-methoxy-3-pyridinyl)imidazol-1-yl]butyl]-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is C=C[C@]12OC(=O)N(CCCCn3cnc(-c4cnccc4OC)c3)[C@H]1[C@H](C)C(=O)[C@H](C)C[C@](C)(OC)[C@H](OC1O[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,2S,5R,7R,8R,9S,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-15-[4-[4-(4-methoxy-3-pyridinyl)imidazol-1-yl]butyl]-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The InChIKey is JKFQHIAZXHHZDN-SRMQPJTGSA-N. The full InChI is InChI=1S/C45H67N5O11/c1-13-35-45(14-2)39(50(43(55)61-45)20-16-15-19-49-24-32(47-25-49)31-23-46-18-17-34(31)56-11)28(5)36(51)26(3)22-44(8,57-12)40(29(6)37(52)30(7)41(54)59-35)60-42-38(53)33(48(9)10)21-27(4)58-42/h14,17-18,23-30,33,35,38-40,42,53H,2,13,15-16,19-22H2,1,3-12H3/t26-,27-,28-,29+,30-,33+,35+,38-,39+,40-,42?,44+,45-/m1/s1.
What are the key properties of (1S,2S,5R,7R,8R,9S,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-15-[4-[4-(4-methoxy-3-pyridinyl)imidazol-1-yl]butyl]-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
(1S,2S,5R,7R,8R,9S,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-15-[4-[4-(4-methoxy-3-pyridinyl)imidazol-1-yl]butyl]-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 854.05 g/mol, XLogP of 5.10, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,7R,8R,9S,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-15-[4-[4-(4-methoxy-3-pyridinyl)imidazol-1-yl]butyl]-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 23231178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).