(1S,2S,5R,7R,8R,9S,11R,13R,14R)-12-(cyclopropylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-4-ylpropylamino)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione

C46H71N5O9 — CID 23375862

IUPAC(1S,2S,5R,7R,8R,9S,11R,13R,14R)-12-(cyclopropylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-4-ylpropylamino)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione
SMILESCC[C@@H]1OC(=O)[C@H](C)C(=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)C(NC2CC2)[C@@H](C)[C@H]2N(NCCCc3ccnc4ccccc34)C(=O)O[C@]12C
InChIInChI=1S/C46H71N5O9/c1-12-36-46(8)40(51(44(55)60-46)48-22-15-16-31-21-23-47-34-18-14-13-17-33(31)34)28(4)37(49-32-19-20-32)26(2)25-45(7,56-11)41(29(5)38(52)30(6)42(54)58-36)59-43-39(53)35(50(9)10)24-27(3)57-43/h13-14,17-18,21,23,26-30,32,35-37,39-41,43,48-49,53H,12,15-16,19-20,22,24-25H2,1-11H3/t26-,27-,28-,29+,30-,35+,36+,37?,39-,40-,41-,43+,45+,46-/m1/s1
InChIKeyVKJRWFVDNNXFEN-RXPMLQJGSA-N
MW838.10 g/mol
LogP5.43
Rot. Bonds12

About (1S,2S,5R,7R,8R,9S,11R,13R,14R)-12-(cyclopropylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-4-ylpropylamino)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione

(1S,2S,5R,7R,8R,9S,11R,13R,14R)-12-(cyclopropylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-4-ylpropylamino)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione (PubChem CID 23375862) has the molecular formula C46H71N5O9 and a molecular weight of 838.10 g/mol. Its IUPAC name is (1S,2S,5R,7R,8R,9S,11R,13R,14R)-12-(cyclopropylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-4-ylpropylamino)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione.

Molecular Properties

Compound Name(1S,2S,5R,7R,8R,9S,11R,13R,14R)-12-(cyclopropylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-4-ylpropylamino)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione
PubChem CID23375862
Molecular FormulaC46H71N5O9
Molecular Weight838.10 g/mol
Exact Mass837.53
IUPAC Name(1S,2S,5R,7R,8R,9S,11R,13R,14R)-12-(cyclopropylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-4-ylpropylamino)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione
SMILESCC[C@@H]1OC(=O)[C@H](C)C(=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)C(NC2CC2)[C@@H](C)[C@H]2N(NCCCc3ccnc4ccccc34)C(=O)O[C@]12C
InChIInChI=1S/C46H71N5O9/c1-12-36-46(8)40(51(44(55)60-46)48-22-15-16-31-21-23-47-34-18-14-13-17-33(31)34)28(4)37(49-32-19-20-32)26(2)25-45(7,56-11)41(29(5)38(52)30(6)42(54)58-36)59-43-39(53)35(50(9)10)24-27(3)57-43/h13-14,17-18,21,23,26-30,32,35-37,39-41,43,48-49,53H,12,15-16,19-20,22,24-25H2,1-11H3/t26-,27-,28-,29+,30-,35+,36+,37?,39-,40-,41-,43+,45+,46-/m1/s1
InChIKeyVKJRWFVDNNXFEN-RXPMLQJGSA-N
XLogP5.43
TPSA161.02 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.10
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (1S,2S,5R,7R,8R,9S,11R,13R,14R)-12-(cyclopropylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-4-ylpropylamino)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione 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-2-ethyl-9-methoxy-15-[3-(8-methoxyquinolin-4-yl)propylamino]-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 10819252
4-amino-N-pyrimidin-2-ylbenzenesulfonamide;(1S,2S,5R,7R,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-4-ylpropylamino)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 22525212
(1S,2R,5R,7R,8R,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-16-[3-(7-methoxyquinolin-4-yl)propylamino]-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone
CID 10123567
(1S,2R,5R,7R,8S,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-16-[3-(7-methoxyquinolin-4-yl)propylamino]-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone
CID 15966617
[6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-(3-quinolin-4-ylpropylamino)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate
CID 58668075
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[[(E)-3-quinolin-4-ylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 140815553
(1S,2S,5R,7S,8R,9S,11R,15R)-16-[3-(benzimidazol-1-yl)propylamino]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone
CID 21456370
(1S,2R,5R,7R,8S,9S,11R,15R)-16-[3-(benzotriazol-1-yl)propylamino]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone
CID 15966765
(1S,2R,5R,7R,8R,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-16-(3-imidazo[4,5-b]pyridin-3-ylpropylamino)-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone
CID 10306133
(1S,2R,5R,7R,8S,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-16-(3-imidazo[4,5-b]pyridin-3-ylpropylamino)-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone
CID 15967103
(1S,2S,5R,7S,8R,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(5-phenyl-1H-pyrrol-2-yl)propylamino]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone
CID 135746220
(1S,5R,8R,9S,11R,13R,14R)-15-(3-alumanylpropylamino)-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-1-(trifluoromethyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 146777824

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,7R,8R,9S,11R,13R,14R)-12-(cyclopropylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-4-ylpropylamino)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione?
The IUPAC name of (1S,2S,5R,7R,8R,9S,11R,13R,14R)-12-(cyclopropylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-4-ylpropylamino)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione (CID 23375862) is (1S,2S,5R,7R,8R,9S,11R,13R,14R)-12-(cyclopropylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-4-ylpropylamino)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione.
What is the SMILES notation for (1S,2S,5R,7R,8R,9S,11R,13R,14R)-12-(cyclopropylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-4-ylpropylamino)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione?
The canonical SMILES for (1S,2S,5R,7R,8R,9S,11R,13R,14R)-12-(cyclopropylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-4-ylpropylamino)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione is CC[C@@H]1OC(=O)[C@H](C)C(=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)C(NC2CC2)[C@@H](C)[C@H]2N(NCCCc3ccnc4ccccc34)C(=O)O[C@]12C.
What is the InChIKey of (1S,2S,5R,7R,8R,9S,11R,13R,14R)-12-(cyclopropylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-4-ylpropylamino)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione?
The InChIKey is VKJRWFVDNNXFEN-RXPMLQJGSA-N. The full InChI is InChI=1S/C46H71N5O9/c1-12-36-46(8)40(51(44(55)60-46)48-22-15-16-31-21-23-47-34-18-14-13-17-33(31)34)28(4)37(49-32-19-20-32)26(2)25-45(7,56-11)41(29(5)38(52)30(6)42(54)58-36)59-43-39(53)35(50(9)10)24-27(3)57-43/h13-14,17-18,21,23,26-30,32,35-37,39-41,43,48-49,53H,12,15-16,19-20,22,24-25H2,1-11H3/t26-,27-,28-,29+,30-,35+,36+,37?,39-,40-,41-,43+,45+,46-/m1/s1.
What are the key properties of (1S,2S,5R,7R,8R,9S,11R,13R,14R)-12-(cyclopropylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-4-ylpropylamino)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione?
(1S,2S,5R,7R,8R,9S,11R,13R,14R)-12-(cyclopropylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-4-ylpropylamino)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione has a molecular weight of 838.10 g/mol, XLogP of 5.43, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,7R,8R,9S,11R,13R,14R)-12-(cyclopropylamino)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-4-ylpropylamino)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione is sourced from PubChem (CID 23375862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).