[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11S,12S,13R,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-12-prop-2-enoxy-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate

C45H77NO15 — CID 23281371

IUPAC[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11S,12S,13R,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-12-prop-2-enoxy-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
SMILESC=CCO[C@H]1[C@H](C)C(=O)[C@H](C)C[C@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)O
InChIInChI=1S/C45H77NO15/c1-18-20-54-39-26(5)35(49)24(3)22-43(11,52-16)38(61-42-37(57-30(9)47)32(46(14)15)21-25(4)55-42)27(6)36(28(7)41(50)59-33(19-2)45(39,13)51)60-34-23-44(12,53-17)40(29(8)56-34)58-31(10)48/h18,24-29,32-34,36-40,42,51H,1,19-23H2,2-17H3/t24-,25-,26-,27+,28-,29+,32+,33-,34+,36+,37-,38-,39+,40+,42+,43+,44-,45-/m1/s1
InChIKeyUYAUHZRQKBOFTI-PPACFPDISA-N
MW872.10 g/mol
LogP4.79
Rot. Bonds13

About [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11S,12S,13R,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-12-prop-2-enoxy-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate

[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11S,12S,13R,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-12-prop-2-enoxy-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate (PubChem CID 23281371) has the molecular formula C45H77NO15 and a molecular weight of 872.10 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11S,12S,13R,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-12-prop-2-enoxy-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11S,12S,13R,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-12-prop-2-enoxy-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
PubChem CID23281371
Molecular FormulaC45H77NO15
Molecular Weight872.10 g/mol
Exact Mass871.53
IUPAC Name[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11S,12S,13R,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-12-prop-2-enoxy-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
SMILESC=CCO[C@H]1[C@H](C)C(=O)[C@H](C)C[C@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)O
InChIInChI=1S/C45H77NO15/c1-18-20-54-39-26(5)35(49)24(3)22-43(11,52-16)38(61-42-37(57-30(9)47)32(46(14)15)21-25(4)55-42)27(6)36(28(7)41(50)59-33(19-2)45(39,13)51)60-34-23-44(12,53-17)40(29(8)56-34)58-31(10)48/h18,24-29,32-34,36-40,42,51H,1,19-23H2,2-17H3/t24-,25-,26-,27+,28-,29+,32+,33-,34+,36+,37-,38-,39+,40+,42+,43+,44-,45-/m1/s1
InChIKeyUYAUHZRQKBOFTI-PPACFPDISA-N
XLogP4.79
TPSA184.05 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.10
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11S,12S,13R,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-12-prop-2-enoxy-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S,5S,6R,7R,9R,11S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 59302464
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 59828320
[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11E,13S,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 11657897
[6-[[(14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-3,5,7,7,9,11,13-heptamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
CID 59970396
[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10S,11E,13S,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-10,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 11520690
(3R,4S,5S,6R,9R,11R,12R,13R,14R)-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-12-prop-2-enoxy-oxacyclotetradecane-2,10-dione
CID 59073468
[(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-ethoxyimino-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate
CID 91304160
[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-6-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-carbamoyloxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 59651533
2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyacetaldehyde
CID 59828327
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-3,5,8,10,12,14-hexamethyl-6,15-dioxo-1-oxa-7-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] acetate
CID 11320339
[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[acetyl(methyl)amino]-3-acetyloxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate
CID 59801507
[(2R,3S,7R,9R,11S,12S,13R)-10-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-12-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] 2-chloroacetate
CID 123421153

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11S,12S,13R,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-12-prop-2-enoxy-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11S,12S,13R,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-12-prop-2-enoxy-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate (CID 23281371) is [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11S,12S,13R,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-12-prop-2-enoxy-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11S,12S,13R,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-12-prop-2-enoxy-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11S,12S,13R,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-12-prop-2-enoxy-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate is C=CCO[C@H]1[C@H](C)C(=O)[C@H](C)C[C@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)O.
What is the InChIKey of [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11S,12S,13R,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-12-prop-2-enoxy-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?
The InChIKey is UYAUHZRQKBOFTI-PPACFPDISA-N. The full InChI is InChI=1S/C45H77NO15/c1-18-20-54-39-26(5)35(49)24(3)22-43(11,52-16)38(61-42-37(57-30(9)47)32(46(14)15)21-25(4)55-42)27(6)36(28(7)41(50)59-33(19-2)45(39,13)51)60-34-23-44(12,53-17)40(29(8)56-34)58-31(10)48/h18,24-29,32-34,36-40,42,51H,1,19-23H2,2-17H3/t24-,25-,26-,27+,28-,29+,32+,33-,34+,36+,37-,38-,39+,40+,42+,43+,44-,45-/m1/s1.
What are the key properties of [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11S,12S,13R,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-12-prop-2-enoxy-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?
[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11S,12S,13R,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-12-prop-2-enoxy-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate has a molecular weight of 872.10 g/mol, XLogP of 4.79, 13 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11S,12S,13R,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-12-prop-2-enoxy-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 23281371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).