(2R,6S)-9-(6-aminohexoxy)-16-(3-ethoxyoxiran-2-yl)-10-methoxy-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one

C29H40N2O5 — CID 134493521

IUPAC(2R,6S)-9-(6-aminohexoxy)-16-(3-ethoxyoxiran-2-yl)-10-methoxy-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one
SMILESCCOC1OC1c1cn2c(cc1=O)-c1cc(OC)c(OCCCCCCN)cc1[C@@H]1CCC(C)(C)[C@@H]12
InChIInChI=1S/C29H40N2O5/c1-5-34-28-26(36-28)21-17-31-22(16-23(21)32)20-15-24(33-4)25(35-13-9-7-6-8-12-30)14-19(20)18-10-11-29(2,3)27(18)31/h14-18,26-28H,5-13,30H2,1-4H3/t18-,26?,27+,28?/m0/s1
InChIKeyFHFXWQOJAVOHBO-CWQBLVOCSA-N
MW496.65 g/mol
LogP5.31
Rot. Bonds11

About (2R,6S)-9-(6-aminohexoxy)-16-(3-ethoxyoxiran-2-yl)-10-methoxy-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one

(2R,6S)-9-(6-aminohexoxy)-16-(3-ethoxyoxiran-2-yl)-10-methoxy-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one (PubChem CID 134493521) has the molecular formula C29H40N2O5 and a molecular weight of 496.65 g/mol. Its IUPAC name is (2R,6S)-9-(6-aminohexoxy)-16-(3-ethoxyoxiran-2-yl)-10-methoxy-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one.

Molecular Properties

Compound Name(2R,6S)-9-(6-aminohexoxy)-16-(3-ethoxyoxiran-2-yl)-10-methoxy-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one
PubChem CID134493521
Molecular FormulaC29H40N2O5
Molecular Weight496.65 g/mol
Exact Mass496.29
IUPAC Name(2R,6S)-9-(6-aminohexoxy)-16-(3-ethoxyoxiran-2-yl)-10-methoxy-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one
SMILESCCOC1OC1c1cn2c(cc1=O)-c1cc(OC)c(OCCCCCCN)cc1[C@@H]1CCC(C)(C)[C@@H]12
InChIInChI=1S/C29H40N2O5/c1-5-34-28-26(36-28)21-17-31-22(16-23(21)32)20-15-24(33-4)25(35-13-9-7-6-8-12-30)14-19(20)18-10-11-29(2,3)27(18)31/h14-18,26-28H,5-13,30H2,1-4H3/t18-,26?,27+,28?/m0/s1
InChIKeyFHFXWQOJAVOHBO-CWQBLVOCSA-N
XLogP5.31
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,6S)-9-(6-aminohexoxy)-16-(3-ethoxyoxiran-2-yl)-10-methoxy-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one with MolForge

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Related Compounds

ethyl (2R,6S)-9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate
CID 126538009
9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid;hydrochloride
CID 138606833
(2S)-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 130356977
(2S,6S)-16-acetyl-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one
CID 130354822
(2R,6S)-10-methoxy-3,3-dimethyl-9-(7-methylsulfonylheptoxy)-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 159037341
ethyl 11-methoxy-12-(3-methoxypropoxy)-4,4-dimethyl-8-oxo-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridine-7-carboxylate
CID 130338756
(2R,6S)-10-methoxy-3,3-dimethyl-15-oxo-9-(3-pyrrolidin-1-ylpropoxy)-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 126538211
(4aR,13bS)-12-(3-hydroxypropoxy)-11-methoxy-4,4-dimethyl-8-oxo-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridine-7-carboxylic acid
CID 134493518
(2S,6R)-10-methoxy-3,3-dimethyl-15-oxo-9-(2,2,2-trifluoroethoxy)-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 126538051
(2S,5R)-15-acetyl-9-methoxy-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one
CID 130354817
(2S,6R)-16-acetyl-14-fluoro-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one
CID 130354819
methyl (2R,6R)-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate
CID 158007616

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-9-(6-aminohexoxy)-16-(3-ethoxyoxiran-2-yl)-10-methoxy-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one?
The IUPAC name of (2R,6S)-9-(6-aminohexoxy)-16-(3-ethoxyoxiran-2-yl)-10-methoxy-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one (CID 134493521) is (2R,6S)-9-(6-aminohexoxy)-16-(3-ethoxyoxiran-2-yl)-10-methoxy-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one.
What is the SMILES notation for (2R,6S)-9-(6-aminohexoxy)-16-(3-ethoxyoxiran-2-yl)-10-methoxy-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one?
The canonical SMILES for (2R,6S)-9-(6-aminohexoxy)-16-(3-ethoxyoxiran-2-yl)-10-methoxy-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one is CCOC1OC1c1cn2c(cc1=O)-c1cc(OC)c(OCCCCCCN)cc1[C@@H]1CCC(C)(C)[C@@H]12.
What is the InChIKey of (2R,6S)-9-(6-aminohexoxy)-16-(3-ethoxyoxiran-2-yl)-10-methoxy-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one?
The InChIKey is FHFXWQOJAVOHBO-CWQBLVOCSA-N. The full InChI is InChI=1S/C29H40N2O5/c1-5-34-28-26(36-28)21-17-31-22(16-23(21)32)20-15-24(33-4)25(35-13-9-7-6-8-12-30)14-19(20)18-10-11-29(2,3)27(18)31/h14-18,26-28H,5-13,30H2,1-4H3/t18-,26?,27+,28?/m0/s1.
What are the key properties of (2R,6S)-9-(6-aminohexoxy)-16-(3-ethoxyoxiran-2-yl)-10-methoxy-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one?
(2R,6S)-9-(6-aminohexoxy)-16-(3-ethoxyoxiran-2-yl)-10-methoxy-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one has a molecular weight of 496.65 g/mol, XLogP of 5.31, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-9-(6-aminohexoxy)-16-(3-ethoxyoxiran-2-yl)-10-methoxy-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one is sourced from PubChem (CID 134493521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).