(1R,4R,5S,9R,10S,13S,15R,20R,21R)-21-[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-[(pyridin-3-ylmethylamino)methyl]oxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8-azatricyclo[13.3.3.05,9]henicosane-2,7,19-trione

C39H62N4O9 — CID 167621024

IUPAC(1R,4R,5S,9R,10S,13S,15R,20R,21R)-21-[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-[(pyridin-3-ylmethylamino)methyl]oxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8-azatricyclo[13.3.3.05,9]henicosane-2,7,19-trione
SMILESCC[C@H]1OC(=O)[C@]2(C)CCO[C@](C)(C[C@@H](C)CC[C@H](C)[C@H]3NC(=O)O[C@@]31C)[C@H](O[C@@H]1O[C@H](CNCc3cccnc3)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C2=O
InChIInChI=1S/C39H62N4O9/c1-10-29-39(7)31(42-36(47)52-39)24(3)14-13-23(2)19-38(6)33(25(4)32(45)37(5,15-17-48-38)35(46)50-29)51-34-30(44)28(43(8)9)18-27(49-34)22-41-21-26-12-11-16-40-20-26/h11-12,16,20,23-25,27-31,33-34,41,44H,10,13-15,17-19,21-22H2,1-9H3,(H,42,47)/t23-,24-,25-,27-,28-,29+,30+,31+,33+,34-,37+,38+,39+/m0/s1
InChIKeyMKYKFQOBTXDXTI-MKNGRXDOSA-N
MW730.94 g/mol
LogP4.00
Rot. Bonds8

About (1R,4R,5S,9R,10S,13S,15R,20R,21R)-21-[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-[(pyridin-3-ylmethylamino)methyl]oxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8-azatricyclo[13.3.3.05,9]henicosane-2,7,19-trione

(1R,4R,5S,9R,10S,13S,15R,20R,21R)-21-[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-[(pyridin-3-ylmethylamino)methyl]oxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8-azatricyclo[13.3.3.05,9]henicosane-2,7,19-trione (PubChem CID 167621024) has the molecular formula C39H62N4O9 and a molecular weight of 730.94 g/mol. Its IUPAC name is (1R,4R,5S,9R,10S,13S,15R,20R,21R)-21-[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-[(pyridin-3-ylmethylamino)methyl]oxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8-azatricyclo[13.3.3.05,9]henicosane-2,7,19-trione.

Molecular Properties

Compound Name(1R,4R,5S,9R,10S,13S,15R,20R,21R)-21-[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-[(pyridin-3-ylmethylamino)methyl]oxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8-azatricyclo[13.3.3.05,9]henicosane-2,7,19-trione
PubChem CID167621024
Molecular FormulaC39H62N4O9
Molecular Weight730.94 g/mol
Exact Mass730.45
IUPAC Name(1R,4R,5S,9R,10S,13S,15R,20R,21R)-21-[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-[(pyridin-3-ylmethylamino)methyl]oxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8-azatricyclo[13.3.3.05,9]henicosane-2,7,19-trione
SMILESCC[C@H]1OC(=O)[C@]2(C)CCO[C@](C)(C[C@@H](C)CC[C@H](C)[C@H]3NC(=O)O[C@@]31C)[C@H](O[C@@H]1O[C@H](CNCc3cccnc3)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C2=O
InChIInChI=1S/C39H62N4O9/c1-10-29-39(7)31(42-36(47)52-39)24(3)14-13-23(2)19-38(6)33(25(4)32(45)37(5,15-17-48-38)35(46)50-29)51-34-30(44)28(43(8)9)18-27(49-34)22-41-21-26-12-11-16-40-20-26/h11-12,16,20,23-25,27-31,33-34,41,44H,10,13-15,17-19,21-22H2,1-9H3,(H,42,47)/t23-,24-,25-,27-,28-,29+,30+,31+,33+,34-,37+,38+,39+/m0/s1
InChIKeyMKYKFQOBTXDXTI-MKNGRXDOSA-N
XLogP4.00
TPSA157.78 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.94
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1R,4R,5S,9R,10S,13S,15R,20R,21R)-21-[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-[(pyridin-3-ylmethylamino)methyl]oxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8-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,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
(1S,4R,5S,9R,10R,13R,15R,20R,21R)-21-[(2S,3R,4S,6S)-6-[[cyclopropyl(methyl)amino]methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-4-ethyl-1,5,10,11,13,15,20-heptamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione
CID 167615566
(1R,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-(piperidin-1-ylmethyl)oxan-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 170062955
(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
(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
(1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-11-(2,2,2-trifluoroacetyl)-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione
CID 174068986
(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,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-[[(3-pyrimidin-5-ylphenyl)methylamino]methyl]oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 165163257
[(1S,2R,3R,7S,8R,11R,12S,13S,14R,15R,19R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-6,9,16,18-tetraoxa-4-azatricyclo[13.3.2.03,7]icosan-12-yl] 2-pyridin-3-ylacetate
CID 10055848
3-[[[(2S,6S)-4-(dimethylamino)-6-[[(1S,2S,7R,8R,9R,11R,14R,15R)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methylamino]methyl]benzonitrile
CID 174068271
N-[[(6S)-4-(dimethylamino)-6-[[(1S,2R,7R,8R,9R,11S,14S,15R)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-16-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methyl]-2-(propan-2-ylamino)acetamide
CID 167533158
[(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-(pyridin-3-ylmethyl)carbamate
CID 25264147

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,9R,10S,13S,15R,20R,21R)-21-[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-[(pyridin-3-ylmethylamino)methyl]oxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8-azatricyclo[13.3.3.05,9]henicosane-2,7,19-trione?
The IUPAC name of (1R,4R,5S,9R,10S,13S,15R,20R,21R)-21-[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-[(pyridin-3-ylmethylamino)methyl]oxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8-azatricyclo[13.3.3.05,9]henicosane-2,7,19-trione (CID 167621024) is (1R,4R,5S,9R,10S,13S,15R,20R,21R)-21-[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-[(pyridin-3-ylmethylamino)methyl]oxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8-azatricyclo[13.3.3.05,9]henicosane-2,7,19-trione.
What is the SMILES notation for (1R,4R,5S,9R,10S,13S,15R,20R,21R)-21-[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-[(pyridin-3-ylmethylamino)methyl]oxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8-azatricyclo[13.3.3.05,9]henicosane-2,7,19-trione?
The canonical SMILES for (1R,4R,5S,9R,10S,13S,15R,20R,21R)-21-[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-[(pyridin-3-ylmethylamino)methyl]oxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8-azatricyclo[13.3.3.05,9]henicosane-2,7,19-trione is CC[C@H]1OC(=O)[C@]2(C)CCO[C@](C)(C[C@@H](C)CC[C@H](C)[C@H]3NC(=O)O[C@@]31C)[C@H](O[C@@H]1O[C@H](CNCc3cccnc3)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C2=O.
What is the InChIKey of (1R,4R,5S,9R,10S,13S,15R,20R,21R)-21-[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-[(pyridin-3-ylmethylamino)methyl]oxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8-azatricyclo[13.3.3.05,9]henicosane-2,7,19-trione?
The InChIKey is MKYKFQOBTXDXTI-MKNGRXDOSA-N. The full InChI is InChI=1S/C39H62N4O9/c1-10-29-39(7)31(42-36(47)52-39)24(3)14-13-23(2)19-38(6)33(25(4)32(45)37(5,15-17-48-38)35(46)50-29)51-34-30(44)28(43(8)9)18-27(49-34)22-41-21-26-12-11-16-40-20-26/h11-12,16,20,23-25,27-31,33-34,41,44H,10,13-15,17-19,21-22H2,1-9H3,(H,42,47)/t23-,24-,25-,27-,28-,29+,30+,31+,33+,34-,37+,38+,39+/m0/s1.
What are the key properties of (1R,4R,5S,9R,10S,13S,15R,20R,21R)-21-[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-[(pyridin-3-ylmethylamino)methyl]oxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8-azatricyclo[13.3.3.05,9]henicosane-2,7,19-trione?
(1R,4R,5S,9R,10S,13S,15R,20R,21R)-21-[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-[(pyridin-3-ylmethylamino)methyl]oxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8-azatricyclo[13.3.3.05,9]henicosane-2,7,19-trione has a molecular weight of 730.94 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,9R,10S,13S,15R,20R,21R)-21-[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-[(pyridin-3-ylmethylamino)methyl]oxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8-azatricyclo[13.3.3.05,9]henicosane-2,7,19-trione is sourced from PubChem (CID 167621024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).