(1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-18-ethenyl-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-11-azatricyclo[13.3.3.05,9]henicosane-2,7,19-trione

C35H58N2O9 — CID 167645513

IUPAC(1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-18-ethenyl-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-11-azatricyclo[13.3.3.05,9]henicosane-2,7,19-trione
SMILESC=CC1CO[C@@]2(C)C[C@@H](C)CN[C@H](C)[C@H]3CC(=O)O[C@]3(C)[C@@H](CC)OC(=O)[C@]1(C)C(=O)[C@H](C)[C@H]2OC1OC(C)CC(N(C)C)C1O
InChIInChI=1S/C35H58N2O9/c1-12-23-18-42-33(7)16-19(3)17-36-22(6)24-15-27(38)46-35(24,9)26(13-2)44-32(41)34(23,8)29(40)21(5)30(33)45-31-28(39)25(37(10)11)14-20(4)43-31/h12,19-26,28,30-31,36,39H,1,13-18H2,2-11H3/t19-,20?,21+,22-,23?,24-,25?,26-,28?,30-,31?,33+,34+,35+/m1/s1
InChIKeyPUUSVAKONPCABS-DFCBRPSFSA-N
MW650.85 g/mol
LogP3.26
Rot. Bonds5

About (1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-18-ethenyl-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-11-azatricyclo[13.3.3.05,9]henicosane-2,7,19-trione

(1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-18-ethenyl-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-11-azatricyclo[13.3.3.05,9]henicosane-2,7,19-trione (PubChem CID 167645513) has the molecular formula C35H58N2O9 and a molecular weight of 650.85 g/mol. Its IUPAC name is (1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-18-ethenyl-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-11-azatricyclo[13.3.3.05,9]henicosane-2,7,19-trione.

Molecular Properties

Compound Name(1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-18-ethenyl-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-11-azatricyclo[13.3.3.05,9]henicosane-2,7,19-trione
PubChem CID167645513
Molecular FormulaC35H58N2O9
Molecular Weight650.85 g/mol
Exact Mass650.41
IUPAC Name(1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-18-ethenyl-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-11-azatricyclo[13.3.3.05,9]henicosane-2,7,19-trione
SMILESC=CC1CO[C@@]2(C)C[C@@H](C)CN[C@H](C)[C@H]3CC(=O)O[C@]3(C)[C@@H](CC)OC(=O)[C@]1(C)C(=O)[C@H](C)[C@H]2OC1OC(C)CC(N(C)C)C1O
InChIInChI=1S/C35H58N2O9/c1-12-23-18-42-33(7)16-19(3)17-36-22(6)24-15-27(38)46-35(24,9)26(13-2)44-32(41)34(23,8)29(40)21(5)30(33)45-31-28(39)25(37(10)11)14-20(4)43-31/h12,19-26,28,30-31,36,39H,1,13-18H2,2-11H3/t19-,20?,21+,22-,23?,24-,25?,26-,28?,30-,31?,33+,34+,35+/m1/s1
InChIKeyPUUSVAKONPCABS-DFCBRPSFSA-N
XLogP3.26
TPSA132.86 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.85
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-18-ethenyl-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-11-azatricyclo[13.3.3.05,9]henicosane-2,7,19-trione with MolForge

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Related Compounds

(1S,4R,5S,9R,10R,13R,15R,20R,21R)-21-[(2S)-4-(dimethylamino)-3-hydroxy-6-[(propan-2-ylamino)methyl]oxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-11-azatricyclo[13.3.3.05,9]henicosane-2,7,19-trione
CID 167669103
(1R,4S,5R,9R,10S,13S,15S,22R,23S)-23-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-1,5,10,13,15,22-hexamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.5.3.05,9]tricosane-2,7,18,21-tetrone
CID 174094554
(1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4,11-diethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione
CID 174093726
N-cyclopropyl-4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxy-N-methyloxane-2-carboxamide
CID 167573218
(1R,2R,5R,7R,8R,9R,14R,15S)-8-[6-[[1-bicyclo[1.1.1]pentanyl(methyl)amino]methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecane-10,12,17-trione
CID 167638184
(1R,2R,5R,7R,8R,9R,14R,15S)-8-[4-(dimethylamino)-3-hydroxy-6-(pyrrolidin-1-ylmethyl)oxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecane-10,12,17-trione
CID 167693954
methyl 2-[[4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methylamino]acetate
CID 167603563
(1R,2R,5R,7R,8R,9R,14R,15S)-8-[6-[(4-acetylpiperazin-1-yl)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecane-10,12,17-trione
CID 167701426
2-[[4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methylamino]acetamide
CID 167617416
(1R,2R,5R,7R,8R,9R,14R,15S)-8-[4-(dimethylamino)-6-[(2-fluoroethylamino)methyl]-3-hydroxyoxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecane-10,12,17-trione
CID 167557583
(1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(2S)-6-[(cyclopropylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione
CID 174068329
(1R,2S,3R,6R,8R,9R,10R,12R,15R)-9-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,12,15-hexamethyl-4,19-dioxa-14,16-diazabicyclo[8.5.4]nonadecane-5,7-dione;(1R,2S,3R,6R,8R,9R,10R,12R,15R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,12,15-hexamethyl-4,19-dioxa-14,16-diazabicyclo[8.5.4]nonadecane-5,7-dione;methanol
CID 167611526

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-18-ethenyl-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-11-azatricyclo[13.3.3.05,9]henicosane-2,7,19-trione?
The IUPAC name of (1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-18-ethenyl-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-11-azatricyclo[13.3.3.05,9]henicosane-2,7,19-trione (CID 167645513) is (1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-18-ethenyl-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-11-azatricyclo[13.3.3.05,9]henicosane-2,7,19-trione.
What is the SMILES notation for (1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-18-ethenyl-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-11-azatricyclo[13.3.3.05,9]henicosane-2,7,19-trione?
The canonical SMILES for (1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-18-ethenyl-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-11-azatricyclo[13.3.3.05,9]henicosane-2,7,19-trione is C=CC1CO[C@@]2(C)C[C@@H](C)CN[C@H](C)[C@H]3CC(=O)O[C@]3(C)[C@@H](CC)OC(=O)[C@]1(C)C(=O)[C@H](C)[C@H]2OC1OC(C)CC(N(C)C)C1O.
What is the InChIKey of (1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-18-ethenyl-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-11-azatricyclo[13.3.3.05,9]henicosane-2,7,19-trione?
The InChIKey is PUUSVAKONPCABS-DFCBRPSFSA-N. The full InChI is InChI=1S/C35H58N2O9/c1-12-23-18-42-33(7)16-19(3)17-36-22(6)24-15-27(38)46-35(24,9)26(13-2)44-32(41)34(23,8)29(40)21(5)30(33)45-31-28(39)25(37(10)11)14-20(4)43-31/h12,19-26,28,30-31,36,39H,1,13-18H2,2-11H3/t19-,20?,21+,22-,23?,24-,25?,26-,28?,30-,31?,33+,34+,35+/m1/s1.
What are the key properties of (1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-18-ethenyl-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-11-azatricyclo[13.3.3.05,9]henicosane-2,7,19-trione?
(1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-18-ethenyl-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-11-azatricyclo[13.3.3.05,9]henicosane-2,7,19-trione has a molecular weight of 650.85 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-18-ethenyl-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-11-azatricyclo[13.3.3.05,9]henicosane-2,7,19-trione is sourced from PubChem (CID 167645513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).