(12R,14S)-18-[2-(dimethylamino)ethoxy]-4-methoxy-12-(2-methoxyethoxy)-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one

C27H36N6O6 — CID 156812404

IUPAC(12R,14S)-18-[2-(dimethylamino)ethoxy]-4-methoxy-12-(2-methoxyethoxy)-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one
SMILESCOCCO[C@@H]1C[C@H]2COc3nc4c(cnn4cc3OCCN(C)C)-c3cc(cc(OC)c3)NCCN2C1=O
InChIInChI=1S/C27H36N6O6/c1-31(2)7-8-37-24-16-33-25-22(15-29-33)18-11-19(13-21(12-18)36-4)28-5-6-32-20(17-39-26(24)30-25)14-23(27(32)34)38-10-9-35-3/h11-13,15-16,20,23,28H,5-10,14,17H2,1-4H3/t20-,23+/m0/s1
InChIKeyYFPVNOIBEIDMGA-NZQKXSOJSA-N
MW540.62 g/mol
LogP1.78
Rot. Bonds9

About (12R,14S)-18-[2-(dimethylamino)ethoxy]-4-methoxy-12-(2-methoxyethoxy)-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one

(12R,14S)-18-[2-(dimethylamino)ethoxy]-4-methoxy-12-(2-methoxyethoxy)-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one (PubChem CID 156812404) has the molecular formula C27H36N6O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is (12R,14S)-18-[2-(dimethylamino)ethoxy]-4-methoxy-12-(2-methoxyethoxy)-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one.

Molecular Properties

Compound Name(12R,14S)-18-[2-(dimethylamino)ethoxy]-4-methoxy-12-(2-methoxyethoxy)-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one
PubChem CID156812404
Molecular FormulaC27H36N6O6
Molecular Weight540.62 g/mol
Exact Mass540.27
IUPAC Name(12R,14S)-18-[2-(dimethylamino)ethoxy]-4-methoxy-12-(2-methoxyethoxy)-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one
SMILESCOCCO[C@@H]1C[C@H]2COc3nc4c(cnn4cc3OCCN(C)C)-c3cc(cc(OC)c3)NCCN2C1=O
InChIInChI=1S/C27H36N6O6/c1-31(2)7-8-37-24-16-33-25-22(15-29-33)18-11-19(13-21(12-18)36-4)28-5-6-32-20(17-39-26(24)30-25)14-23(27(32)34)38-10-9-35-3/h11-13,15-16,20,23,28H,5-10,14,17H2,1-4H3/t20-,23+/m0/s1
InChIKeyYFPVNOIBEIDMGA-NZQKXSOJSA-N
XLogP1.78
TPSA111.92 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (12R,14S)-18-[2-(dimethylamino)ethoxy]-4-methoxy-12-(2-methoxyethoxy)-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one with MolForge

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Related Compounds

(12R,14S)-18-methoxy-12-(2-methoxyethoxy)-11-oxo-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene-4-carbonitrile
CID 156812314
(12R,14S)-4-amino-12,18-dimethoxy-16-oxa-5,7,10,20,21,24-hexazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaen-11-one
CID 177366239
(12R,14S)-4-(cyclopropylmethoxy)-12-methoxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one
CID 166685536
(12R,14S)-12-ethoxy-4-hydroxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one
CID 156812448
(12R,14S)-12-cyclobutyloxy-4-fluoro-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one
CID 156812427
(12R,14S)-4-[[(Z)-4-aminobut-3-en-2-ylidene]amino]-12-methoxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one
CID 156812382
(12R,14S)-12-ethoxy-4-ethynyl-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,18,21-hexaen-11-one
CID 166685418
6-methoxy-5-piperazin-1-yl-3-(2-propyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine
CID 176942090
2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)
CID 117077048
2-[1-[3-(6-methoxy-7-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]oxy-N,N-dimethylethanamine
CID 159460269
8-[2-(dimethylamino)ethoxy]-6-imino-7-(6-methoxy-1,3-benzodioxol-5-yl)-7,8-dihydrobenzo[f][1,3]benzodioxol-5-one
CID 139985432
3-[3-(3-fluoro-4-methoxy-5-methylphenyl)-6-methoxypyrazolo[1,5-a]pyrimidin-5-yl]-4,4-dimethyl-1,3-oxazolidin-2-one
CID 172631957

Frequently Asked Questions

What is the IUPAC name of (12R,14S)-18-[2-(dimethylamino)ethoxy]-4-methoxy-12-(2-methoxyethoxy)-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one?
The IUPAC name of (12R,14S)-18-[2-(dimethylamino)ethoxy]-4-methoxy-12-(2-methoxyethoxy)-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one (CID 156812404) is (12R,14S)-18-[2-(dimethylamino)ethoxy]-4-methoxy-12-(2-methoxyethoxy)-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one.
What is the SMILES notation for (12R,14S)-18-[2-(dimethylamino)ethoxy]-4-methoxy-12-(2-methoxyethoxy)-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one?
The canonical SMILES for (12R,14S)-18-[2-(dimethylamino)ethoxy]-4-methoxy-12-(2-methoxyethoxy)-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one is COCCO[C@@H]1C[C@H]2COc3nc4c(cnn4cc3OCCN(C)C)-c3cc(cc(OC)c3)NCCN2C1=O.
What is the InChIKey of (12R,14S)-18-[2-(dimethylamino)ethoxy]-4-methoxy-12-(2-methoxyethoxy)-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one?
The InChIKey is YFPVNOIBEIDMGA-NZQKXSOJSA-N. The full InChI is InChI=1S/C27H36N6O6/c1-31(2)7-8-37-24-16-33-25-22(15-29-33)18-11-19(13-21(12-18)36-4)28-5-6-32-20(17-39-26(24)30-25)14-23(27(32)34)38-10-9-35-3/h11-13,15-16,20,23,28H,5-10,14,17H2,1-4H3/t20-,23+/m0/s1.
What are the key properties of (12R,14S)-18-[2-(dimethylamino)ethoxy]-4-methoxy-12-(2-methoxyethoxy)-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one?
(12R,14S)-18-[2-(dimethylamino)ethoxy]-4-methoxy-12-(2-methoxyethoxy)-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one has a molecular weight of 540.62 g/mol, XLogP of 1.78, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,14S)-18-[2-(dimethylamino)ethoxy]-4-methoxy-12-(2-methoxyethoxy)-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one is sourced from PubChem (CID 156812404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).