(1R,2R,6S,7S,8R,9R,11R,15S)-8-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[[(2R,4S)-4-methoxy-4,6-dimethyloxan-2-yl]oxymethyl]-1,5,7,9,11,13,14-heptamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecane-4,17-dione

C40H72N2O11 — CID 143325219

IUPAC(1R,2R,6S,7S,8R,9R,11R,15S)-8-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[[(2R,4S)-4-methoxy-4,6-dimethyloxan-2-yl]oxymethyl]-1,5,7,9,11,13,14-heptamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecane-4,17-dione
SMILESCC[C@H]1OC(=O)C(C)[C@@H](CO[C@H]2C[C@@](C)(OC)CC(C)O2)[C@H](C)[C@@H](OC2CC(N(C)C)CC(C)O2)[C@](C)(O)C[C@@H](C)CN(C)C(C)[C@@H]2OC(=O)O[C@]12C
InChIInChI=1S/C40H72N2O11/c1-15-31-40(10)35(52-37(44)53-40)28(7)42(13)21-23(2)18-39(9,45)34(51-32-17-29(41(11)12)16-24(3)48-32)26(5)30(27(6)36(43)50-31)22-47-33-20-38(8,46-14)19-25(4)49-33/h23-35,45H,15-22H2,1-14H3/t23-,24?,25?,26+,27?,28?,29?,30+,31-,32?,33-,34-,35+,38+,39-,40-/m1/s1
InChIKeySDIZFWAPFGCKDW-KFHDTDSXSA-N
MW757.02 g/mol
LogP5.39
Rot. Bonds8

About (1R,2R,6S,7S,8R,9R,11R,15S)-8-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[[(2R,4S)-4-methoxy-4,6-dimethyloxan-2-yl]oxymethyl]-1,5,7,9,11,13,14-heptamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecane-4,17-dione

(1R,2R,6S,7S,8R,9R,11R,15S)-8-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[[(2R,4S)-4-methoxy-4,6-dimethyloxan-2-yl]oxymethyl]-1,5,7,9,11,13,14-heptamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecane-4,17-dione (PubChem CID 143325219) has the molecular formula C40H72N2O11 and a molecular weight of 757.02 g/mol. Its IUPAC name is (1R,2R,6S,7S,8R,9R,11R,15S)-8-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[[(2R,4S)-4-methoxy-4,6-dimethyloxan-2-yl]oxymethyl]-1,5,7,9,11,13,14-heptamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecane-4,17-dione.

Molecular Properties

Compound Name(1R,2R,6S,7S,8R,9R,11R,15S)-8-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[[(2R,4S)-4-methoxy-4,6-dimethyloxan-2-yl]oxymethyl]-1,5,7,9,11,13,14-heptamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecane-4,17-dione
PubChem CID143325219
Molecular FormulaC40H72N2O11
Molecular Weight757.02 g/mol
Exact Mass756.51
IUPAC Name(1R,2R,6S,7S,8R,9R,11R,15S)-8-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[[(2R,4S)-4-methoxy-4,6-dimethyloxan-2-yl]oxymethyl]-1,5,7,9,11,13,14-heptamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecane-4,17-dione
SMILESCC[C@H]1OC(=O)C(C)[C@@H](CO[C@H]2C[C@@](C)(OC)CC(C)O2)[C@H](C)[C@@H](OC2CC(N(C)C)CC(C)O2)[C@](C)(O)C[C@@H](C)CN(C)C(C)[C@@H]2OC(=O)O[C@]12C
InChIInChI=1S/C40H72N2O11/c1-15-31-40(10)35(52-37(44)53-40)28(7)42(13)21-23(2)18-39(9,45)34(51-32-17-29(41(11)12)16-24(3)48-32)26(5)30(27(6)36(43)50-31)22-47-33-20-38(8,46-14)19-25(4)49-33/h23-35,45H,15-22H2,1-14H3/t23-,24?,25?,26+,27?,28?,29?,30+,31-,32?,33-,34-,35+,38+,39-,40-/m1/s1
InChIKeySDIZFWAPFGCKDW-KFHDTDSXSA-N
XLogP5.39
TPSA134.69 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.02
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze (1R,2R,6S,7S,8R,9R,11R,15S)-8-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[[(2R,4S)-4-methoxy-4,6-dimethyloxan-2-yl]oxymethyl]-1,5,7,9,11,13,14-heptamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecane-4,17-dione with MolForge

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Related Compounds

(2R,3S,4R,5R,8R,10S,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-11-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one
CID 167376467
sodium;2-[(2S,3S,4R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyacetaldehyde;(1R,2R,5R,6S,7S,8R,9R,11R,14R,15S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(4R,5S,6S)-4-methoxy-4,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-1,5,7,9,11,13,14-heptamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecane-4,17-dione;tetraoxoosmium;periodate
CID 158873219
(2R,4R,8R,10R,11R,12S,13S,14R)-11-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-13-[(2S)-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,6,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 142209722
(2R,4R,8R,10R,11R,12S,13S,14R)-11-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-13-[(2S)-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,6,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one;ethane
CID 142209721
N-[4-[(1R,2S)-2-[amino-[(Z)-4-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]-2-(methylideneamino)but-1-enyl]amino]-3-fluoro-1-methoxypropyl]phenyl]-2-chloroacetamide
CID 129313143
[(2S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(E)-1-phenylpropan-2-ylideneamino]carbamate
CID 25030217
11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 175690854
(3S,4S,5S,8R,10S,11R,13S)-11-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 117065597
[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(4-nitrobenzoyl)amino]carbamate
CID 56642175
(2R,3S,4R,5R,8R,10S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 71206851
2-[(2R,3S,5Z,7R,9R,10R,11S,12S)-10-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,12-diethyl-3-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-1-oxacyclotetradec-5-en-4-yl]acetaldehyde
CID 142846006
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(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 142146040

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S,8R,9R,11R,15S)-8-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[[(2R,4S)-4-methoxy-4,6-dimethyloxan-2-yl]oxymethyl]-1,5,7,9,11,13,14-heptamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecane-4,17-dione?
The IUPAC name of (1R,2R,6S,7S,8R,9R,11R,15S)-8-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[[(2R,4S)-4-methoxy-4,6-dimethyloxan-2-yl]oxymethyl]-1,5,7,9,11,13,14-heptamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecane-4,17-dione (CID 143325219) is (1R,2R,6S,7S,8R,9R,11R,15S)-8-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[[(2R,4S)-4-methoxy-4,6-dimethyloxan-2-yl]oxymethyl]-1,5,7,9,11,13,14-heptamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecane-4,17-dione.
What is the SMILES notation for (1R,2R,6S,7S,8R,9R,11R,15S)-8-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[[(2R,4S)-4-methoxy-4,6-dimethyloxan-2-yl]oxymethyl]-1,5,7,9,11,13,14-heptamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecane-4,17-dione?
The canonical SMILES for (1R,2R,6S,7S,8R,9R,11R,15S)-8-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[[(2R,4S)-4-methoxy-4,6-dimethyloxan-2-yl]oxymethyl]-1,5,7,9,11,13,14-heptamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecane-4,17-dione is CC[C@H]1OC(=O)C(C)[C@@H](CO[C@H]2C[C@@](C)(OC)CC(C)O2)[C@H](C)[C@@H](OC2CC(N(C)C)CC(C)O2)[C@](C)(O)C[C@@H](C)CN(C)C(C)[C@@H]2OC(=O)O[C@]12C.
What is the InChIKey of (1R,2R,6S,7S,8R,9R,11R,15S)-8-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[[(2R,4S)-4-methoxy-4,6-dimethyloxan-2-yl]oxymethyl]-1,5,7,9,11,13,14-heptamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecane-4,17-dione?
The InChIKey is SDIZFWAPFGCKDW-KFHDTDSXSA-N. The full InChI is InChI=1S/C40H72N2O11/c1-15-31-40(10)35(52-37(44)53-40)28(7)42(13)21-23(2)18-39(9,45)34(51-32-17-29(41(11)12)16-24(3)48-32)26(5)30(27(6)36(43)50-31)22-47-33-20-38(8,46-14)19-25(4)49-33/h23-35,45H,15-22H2,1-14H3/t23-,24?,25?,26+,27?,28?,29?,30+,31-,32?,33-,34-,35+,38+,39-,40-/m1/s1.
What are the key properties of (1R,2R,6S,7S,8R,9R,11R,15S)-8-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[[(2R,4S)-4-methoxy-4,6-dimethyloxan-2-yl]oxymethyl]-1,5,7,9,11,13,14-heptamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecane-4,17-dione?
(1R,2R,6S,7S,8R,9R,11R,15S)-8-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[[(2R,4S)-4-methoxy-4,6-dimethyloxan-2-yl]oxymethyl]-1,5,7,9,11,13,14-heptamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecane-4,17-dione has a molecular weight of 757.02 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S,8R,9R,11R,15S)-8-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[[(2R,4S)-4-methoxy-4,6-dimethyloxan-2-yl]oxymethyl]-1,5,7,9,11,13,14-heptamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecane-4,17-dione is sourced from PubChem (CID 143325219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).