(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione

C35H65NO9 — CID 145467189

IUPAC(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione
SMILESCCCNC[C@@]1(O)[C@H](C)OC([C@H]2[C@H](C)[C@@H](C)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC
InChIInChI=1S/C35H65NO9/c1-14-16-36-19-35(41)25(8)44-26(18-33(35,10)43-13)28-21(4)24(7)32(9,42-12)17-20(3)29(37)23(6)30(38)34(11,40)27(15-2)45-31(39)22(28)5/h20-28,30,36,38,40-41H,14-19H2,1-13H3/t20-,21-,22-,23+,24-,25+,26?,27-,28+,30-,32-,33-,34-,35-/m1/s1
InChIKeyINDQGZUBZVQUDD-DULTXROCSA-N
MW643.90 g/mol
LogP3.91
Rot. Bonds8

About (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione

(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 145467189) has the molecular formula C35H65NO9 and a molecular weight of 643.90 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

Compound Name(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione
PubChem CID145467189
Molecular FormulaC35H65NO9
Molecular Weight643.90 g/mol
Exact Mass643.47
IUPAC Name(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione
SMILESCCCNC[C@@]1(O)[C@H](C)OC([C@H]2[C@H](C)[C@@H](C)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC
InChIInChI=1S/C35H65NO9/c1-14-16-36-19-35(41)25(8)44-26(18-33(35,10)43-13)28-21(4)24(7)32(9,42-12)17-20(3)29(37)23(6)30(38)34(11,40)27(15-2)45-31(39)22(28)5/h20-28,30,36,38,40-41H,14-19H2,1-13H3/t20-,21-,22-,23+,24-,25+,26?,27-,28+,30-,32-,33-,34-,35-/m1/s1
InChIKeyINDQGZUBZVQUDD-DULTXROCSA-N
XLogP3.91
TPSA143.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.90
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione 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,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(2H-pyrimidin-2-id-5-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;manganese
CID 145467245
(1S,2R,5R,7S,8R,9R,11R,13R,14S)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-9-methoxy-15-(2-methoxyethyl)-1,5,7,8,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
CID 145467106
(3R,4S,5R,7R,9R,11R,12R,13S,14R)-14-ethyl-6,7,12,13-tetrahydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 170456281
3-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,9R,11R,12R,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]propanamide
CID 25166366
(2S,3R,4S,5S,8S,11S,12R,13R,14S)-11-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 125463393
(2S,3S,4R,5S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 23375849
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 122405298
(3S,4R,5R,8R,10S,11R)-11-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 59915349
(2S,3R,4R,5S,8S,10S,11S,12S,13R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 172641069
N-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]methyl]propane-1-sulfonamide
CID 177254367
(3R,4S,5R,6R,9R,11S,12R,13S,14R)-14-ethyl-10-[4-(fluoromethoxy)butylimino]-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,7,7,9,11,13-octamethyl-oxacyclotetradecan-2-one
CID 145467863
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-phenoxyoxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 166520046

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione?
The IUPAC name of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione (CID 145467189) is (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione.
What is the SMILES notation for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione?
The canonical SMILES for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione is CCCNC[C@@]1(O)[C@H](C)OC([C@H]2[C@H](C)[C@@H](C)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC.
What is the InChIKey of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione?
The InChIKey is INDQGZUBZVQUDD-DULTXROCSA-N. The full InChI is InChI=1S/C35H65NO9/c1-14-16-36-19-35(41)25(8)44-26(18-33(35,10)43-13)28-21(4)24(7)32(9,42-12)17-20(3)29(37)23(6)30(38)34(11,40)27(15-2)45-31(39)22(28)5/h20-28,30,36,38,40-41H,14-19H2,1-13H3/t20-,21-,22-,23+,24-,25+,26?,27-,28+,30-,32-,33-,34-,35-/m1/s1.
What are the key properties of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione?
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 643.90 g/mol, XLogP of 3.91, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 145467189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).