4-[1-cyclobutylideneethyl(methyl)amino]-18-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one

C34H34N4O4 — CID 156729106

IUPAC4-[1-cyclobutylideneethyl(methyl)amino]-18-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
SMILESCOC1C(N(C)C(C)=C2CCC2)CC2OC1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4O
InChIInChI=1S/C34H34N4O4/c1-17(18-10-9-11-18)36(3)23-16-24-37-21-14-7-5-12-19(21)25-27-28(33(40)35-32(27)39)26-20-13-6-8-15-22(20)38(30(26)29(25)37)34(2,42-24)31(23)41-4/h5-8,12-15,23-24,31,33,40H,9-11,16H2,1-4H3,(H,35,39)
InChIKeyQUNCWPFIONDNCH-UHFFFAOYSA-N
MW562.67 g/mol
LogP6.02
Rot. Bonds3

About 4-[1-cyclobutylideneethyl(methyl)amino]-18-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one

4-[1-cyclobutylideneethyl(methyl)amino]-18-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one (PubChem CID 156729106) has the molecular formula C34H34N4O4 and a molecular weight of 562.67 g/mol. Its IUPAC name is 4-[1-cyclobutylideneethyl(methyl)amino]-18-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one.

Molecular Properties

Compound Name4-[1-cyclobutylideneethyl(methyl)amino]-18-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
PubChem CID156729106
Molecular FormulaC34H34N4O4
Molecular Weight562.67 g/mol
Exact Mass562.26
IUPAC Name4-[1-cyclobutylideneethyl(methyl)amino]-18-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
SMILESCOC1C(N(C)C(C)=C2CCC2)CC2OC1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4O
InChIInChI=1S/C34H34N4O4/c1-17(18-10-9-11-18)36(3)23-16-24-37-21-14-7-5-12-19(21)25-27-28(33(40)35-32(27)39)26-20-13-6-8-15-22(20)38(30(26)29(25)37)34(2,42-24)31(23)41-4/h5-8,12-15,23-24,31,33,40H,9-11,16H2,1-4H3,(H,35,39)
InChIKeyQUNCWPFIONDNCH-UHFFFAOYSA-N
XLogP6.02
TPSA80.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[1-cyclobutylideneethyl(methyl)amino]-18-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one with MolForge

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Related Compounds

N-[(2S,3R,4R,6R)-18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methyl(1,2,3,4,5,6-13C6)cyclohexatrienecarboxamide
CID 169441786
N-(18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl)-N-methylbenzamide
CID 75013479
(2S,3R,4R,6R,18R)-18-hydroxy-3-methoxy-2,4-dimethyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
CID 143163480
2-hydroxyethyl N-(18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl)-N-methylcarbamate
CID 171107676
(2R,3S,4S,6R,18R)-18-hydroxy-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
CID 162907952
1,3-thiazol-4-yl N-[(2S,3R,4R,6R)-18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylcarbamate
CID 171107701
phenyl N-[18-hydroxy-24-[18-hydroxy-3-methoxy-4-[methoxycarbonyl(methyl)amino]-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21,23,25,27-nonaen-10-yl]-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21(26),22,24,27-nonaen-4-yl]-N-methylcarbamate
CID 171107711
N-[(2S,3S,4R,6S)-3-methoxy-2-methyl-16,18-dioxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide
CID 122173125
(2S,3R,6R,18S)-18-hydroxy-4-hydroxyimino-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
CID 162891682
2-amino-N-[(2R,6S)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylpropanamide
CID 11756990
benzyl N-[(2S,3R,4R,6R,18S)-3-methoxy-18-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylcarbamate
CID 176815567
(2R,6S)-4-[ethyl(methyl)amino]-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
CID 10005937

Frequently Asked Questions

What is the IUPAC name of 4-[1-cyclobutylideneethyl(methyl)amino]-18-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one?
The IUPAC name of 4-[1-cyclobutylideneethyl(methyl)amino]-18-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one (CID 156729106) is 4-[1-cyclobutylideneethyl(methyl)amino]-18-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one.
What is the SMILES notation for 4-[1-cyclobutylideneethyl(methyl)amino]-18-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one?
The canonical SMILES for 4-[1-cyclobutylideneethyl(methyl)amino]-18-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one is COC1C(N(C)C(C)=C2CCC2)CC2OC1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4O.
What is the InChIKey of 4-[1-cyclobutylideneethyl(methyl)amino]-18-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one?
The InChIKey is QUNCWPFIONDNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O4/c1-17(18-10-9-11-18)36(3)23-16-24-37-21-14-7-5-12-19(21)25-27-28(33(40)35-32(27)39)26-20-13-6-8-15-22(20)38(30(26)29(25)37)34(2,42-24)31(23)41-4/h5-8,12-15,23-24,31,33,40H,9-11,16H2,1-4H3,(H,35,39).
What are the key properties of 4-[1-cyclobutylideneethyl(methyl)amino]-18-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one?
4-[1-cyclobutylideneethyl(methyl)amino]-18-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one has a molecular weight of 562.67 g/mol, XLogP of 6.02, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-cyclobutylideneethyl(methyl)amino]-18-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one is sourced from PubChem (CID 156729106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).