8-tert-butyl-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C27H45NO7 — CID 23547994

IUPAC8-tert-butyl-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
SMILESCCC1OC(=O)C(C)C(=O)C(C)C(C(C)(C)C)C(C)(OC)CC(C)C(=O)C(C)C2NC(=O)OC12C
InChIInChI=1S/C27H45NO7/c1-12-18-27(10)22(28-24(32)35-27)16(4)19(29)14(2)13-26(9,33-11)21(25(6,7)8)15(3)20(30)17(5)23(31)34-18/h14-18,21-22H,12-13H2,1-11H3,(H,28,32)
InChIKeyRLBVGVFKKBEMTI-UHFFFAOYSA-N
MW495.66 g/mol
LogP4.33
Rot. Bonds2

About 8-tert-butyl-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

8-tert-butyl-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 23547994) has the molecular formula C27H45NO7 and a molecular weight of 495.66 g/mol. Its IUPAC name is 8-tert-butyl-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

Compound Name8-tert-butyl-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
PubChem CID23547994
Molecular FormulaC27H45NO7
Molecular Weight495.66 g/mol
Exact Mass495.32
IUPAC Name8-tert-butyl-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
SMILESCCC1OC(=O)C(C)C(=O)C(C)C(C(C)(C)C)C(C)(OC)CC(C)C(=O)C(C)C2NC(=O)OC12C
InChIInChI=1S/C27H45NO7/c1-12-18-27(10)22(28-24(32)35-27)16(4)19(29)14(2)13-26(9,33-11)21(25(6,7)8)15(3)20(30)17(5)23(31)34-18/h14-18,21-22H,12-13H2,1-11H3,(H,28,32)
InChIKeyRLBVGVFKKBEMTI-UHFFFAOYSA-N
XLogP4.33
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.66
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-tert-butyl-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone with MolForge

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Related Compounds

(1S,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 11578084
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 158249493
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 58681063
(1S,2S,7R,8R,9S,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,7,9,11,13-pentamethyl-5-prop-2-ynyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 22770633
CID 59046488
CID 59046488
[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-1,5,7,8,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate
CID 145467066
[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate;[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-2-[[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate;(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;methane
CID 158743820
(1S,2R,5R,7R,8R,9S,11R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 58732290
(1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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 168793278
3-[[(2S,3R,4S,6R)-2-[[(2R,5R,7R,8R,11R,13R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]propanamide
CID 25166370
(1S,2S,5R,7R,9S,11R,13S,16R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone
CID 91382414
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[2,2-dimethylpropyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-[2,2-dimethylpropyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2,2-dimethylpropyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one;(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[2,2-dimethylpropyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-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 160851951

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The IUPAC name of 8-tert-butyl-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 23547994) is 8-tert-butyl-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.
What is the SMILES notation for 8-tert-butyl-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The canonical SMILES for 8-tert-butyl-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CCC1OC(=O)C(C)C(=O)C(C)C(C(C)(C)C)C(C)(OC)CC(C)C(=O)C(C)C2NC(=O)OC12C.
What is the InChIKey of 8-tert-butyl-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The InChIKey is RLBVGVFKKBEMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO7/c1-12-18-27(10)22(28-24(32)35-27)16(4)19(29)14(2)13-26(9,33-11)21(25(6,7)8)15(3)20(30)17(5)23(31)34-18/h14-18,21-22H,12-13H2,1-11H3,(H,28,32).
What are the key properties of 8-tert-butyl-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
8-tert-butyl-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 495.66 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 23547994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).