[(Z)-[(2S,3S,4R,5R,7R,9S,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-ylidene]amino] 2-(phenylmethoxycarbonylamino)acetate

C47H77N3O16 — CID 20704798

IUPAC[(Z)-[(2S,3S,4R,5R,7R,9S,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-ylidene]amino] 2-(phenylmethoxycarbonylamino)acetate
SMILESCC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)/C(=N/OC(=O)CNC(=O)OCc2ccccc2)[C@@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C47H77N3O16/c1-14-33-47(10,58)39(53)27(4)36(49-66-34(51)23-48-44(56)60-24-31-18-16-15-17-19-31)25(2)21-45(8,57)41(65-43-37(52)32(50(11)12)20-26(3)61-43)28(5)38(29(6)42(55)63-33)64-35-22-46(9,59-13)40(54)30(7)62-35/h15-19,25-30,32-33,35,37-41,43,52-54,57-58H,14,20-24H2,1-13H3,(H,48,56)/b49-36-/t25-,26-,27-,28+,29-,30+,32+,33+,35+,37-,38+,39-,40+,41-,43+,45+,46-,47-/m1/s1
InChIKeyHHUDSTXLFLEUHN-LIDSUAMJSA-N
MW940.14 g/mol
LogP3.04
Rot. Bonds12

About [(Z)-[(2S,3S,4R,5R,7R,9S,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-ylidene]amino] 2-(phenylmethoxycarbonylamino)acetate

[(Z)-[(2S,3S,4R,5R,7R,9S,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-ylidene]amino] 2-(phenylmethoxycarbonylamino)acetate (PubChem CID 20704798) has the molecular formula C47H77N3O16 and a molecular weight of 940.14 g/mol. Its IUPAC name is [(Z)-[(2S,3S,4R,5R,7R,9S,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-ylidene]amino] 2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Name[(Z)-[(2S,3S,4R,5R,7R,9S,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-ylidene]amino] 2-(phenylmethoxycarbonylamino)acetate
PubChem CID20704798
Molecular FormulaC47H77N3O16
Molecular Weight940.14 g/mol
Exact Mass939.53
IUPAC Name[(Z)-[(2S,3S,4R,5R,7R,9S,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-ylidene]amino] 2-(phenylmethoxycarbonylamino)acetate
SMILESCC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)/C(=N/OC(=O)CNC(=O)OCc2ccccc2)[C@@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C47H77N3O16/c1-14-33-47(10,58)39(53)27(4)36(49-66-34(51)23-48-44(56)60-24-31-18-16-15-17-19-31)25(2)21-45(8,57)41(65-43-37(52)32(50(11)12)20-26(3)61-43)28(5)38(29(6)42(55)63-33)64-35-22-46(9,59-13)40(54)30(7)62-35/h15-19,25-30,32-33,35,37-41,43,52-54,57-58H,14,20-24H2,1-13H3,(H,48,56)/b49-36-/t25-,26-,27-,28+,29-,30+,32+,33+,35+,37-,38+,39-,40+,41-,43+,45+,46-,47-/m1/s1
InChIKeyHHUDSTXLFLEUHN-LIDSUAMJSA-N
XLogP3.04
TPSA253.83 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.14
LogP ≤ 53.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-[(2S,3S,4R,5R,7R,9S,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-ylidene]amino] 2-(phenylmethoxycarbonylamino)acetate with MolForge

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Related Compounds

[(Z)-[(2R,3S,4R,5S,7R,9S,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-ylidene]amino] 2-(phenylmethoxycarbonylamino)acetate
CID 10373651
benzyl N-[3-[(E)-[(2R,3S,4R,5S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-ylidene]amino]oxypropyl]carbamate
CID 11665179
(4S,5S,6R,7R,10Z,13S,14R)-6-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxyimino-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 172973348
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 134990653
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-[(2-chlorophenyl)methoxyimino]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 11083462
(3R,4S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 10887159
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one;(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 160854719
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 45357806
(3R,5S,6R,7R,9R,10E,11S,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-(3,3-dimethyl-2-oxobutoxy)imino-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 177475928
N-[(E)-[(2R,3S,4R,5S,7R,9R,10R,11S,12S,13R)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-ylidene]amino]-2-phenylacetamide
CID 144781796
benzyl [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-trityloxyimino-oxacyclotetradec-6-yl]oxy]-6-methyl-4-[methyl(phenylmethoxycarbonyl)amino]oxan-3-yl] carbonate
CID 11818798
(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-10-prop-2-enoxyimino-oxacyclotetradecan-2-one;methane
CID 161365657

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(2S,3S,4R,5R,7R,9S,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-ylidene]amino] 2-(phenylmethoxycarbonylamino)acetate?
The IUPAC name of [(Z)-[(2S,3S,4R,5R,7R,9S,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-ylidene]amino] 2-(phenylmethoxycarbonylamino)acetate (CID 20704798) is [(Z)-[(2S,3S,4R,5R,7R,9S,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-ylidene]amino] 2-(phenylmethoxycarbonylamino)acetate.
What is the SMILES notation for [(Z)-[(2S,3S,4R,5R,7R,9S,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-ylidene]amino] 2-(phenylmethoxycarbonylamino)acetate?
The canonical SMILES for [(Z)-[(2S,3S,4R,5R,7R,9S,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-ylidene]amino] 2-(phenylmethoxycarbonylamino)acetate is CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)/C(=N/OC(=O)CNC(=O)OCc2ccccc2)[C@@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of [(Z)-[(2S,3S,4R,5R,7R,9S,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-ylidene]amino] 2-(phenylmethoxycarbonylamino)acetate?
The InChIKey is HHUDSTXLFLEUHN-LIDSUAMJSA-N. The full InChI is InChI=1S/C47H77N3O16/c1-14-33-47(10,58)39(53)27(4)36(49-66-34(51)23-48-44(56)60-24-31-18-16-15-17-19-31)25(2)21-45(8,57)41(65-43-37(52)32(50(11)12)20-26(3)61-43)28(5)38(29(6)42(55)63-33)64-35-22-46(9,59-13)40(54)30(7)62-35/h15-19,25-30,32-33,35,37-41,43,52-54,57-58H,14,20-24H2,1-13H3,(H,48,56)/b49-36-/t25-,26-,27-,28+,29-,30+,32+,33+,35+,37-,38+,39-,40+,41-,43+,45+,46-,47-/m1/s1.
What are the key properties of [(Z)-[(2S,3S,4R,5R,7R,9S,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-ylidene]amino] 2-(phenylmethoxycarbonylamino)acetate?
[(Z)-[(2S,3S,4R,5R,7R,9S,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-ylidene]amino] 2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 940.14 g/mol, XLogP of 3.04, 12 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(2S,3S,4R,5R,7R,9S,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-ylidene]amino] 2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 20704798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).