17-(dimethylamino)-24-methoxy-4-methyl-21-phenylmethoxy-11-prop-2-enoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3,5,7,9,11,18(22),20-heptaene-2,23,25-trione

C37H36N2O7 — CID 91513703

IUPAC17-(dimethylamino)-24-methoxy-4-methyl-21-phenylmethoxy-11-prop-2-enoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3,5,7,9,11,18(22),20-heptaene-2,23,25-trione
SMILESC=CCOc1c2c(c(C)c3ccccc13)C(=O)C1C(=O)C3(OC)C(=O)c4c(OCc5ccccc5)noc4C(N(C)C)C3CC1C2
InChIInChI=1S/C37H36N2O7/c1-6-16-44-32-24-15-11-10-14-23(24)20(2)27-25(32)17-22-18-26-30(39(3)4)33-29(35(42)37(26,43-5)34(41)28(22)31(27)40)36(38-46-33)45-19-21-12-8-7-9-13-21/h6-15,22,26,28,30H,1,16-19H2,2-5H3
InChIKeyLUAYBXMUDCBRQS-UHFFFAOYSA-N
MW620.70 g/mol
LogP5.72
Rot. Bonds8

About 17-(dimethylamino)-24-methoxy-4-methyl-21-phenylmethoxy-11-prop-2-enoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3,5,7,9,11,18(22),20-heptaene-2,23,25-trione

17-(dimethylamino)-24-methoxy-4-methyl-21-phenylmethoxy-11-prop-2-enoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3,5,7,9,11,18(22),20-heptaene-2,23,25-trione (PubChem CID 91513703) has the molecular formula C37H36N2O7 and a molecular weight of 620.70 g/mol. Its IUPAC name is 17-(dimethylamino)-24-methoxy-4-methyl-21-phenylmethoxy-11-prop-2-enoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3,5,7,9,11,18(22),20-heptaene-2,23,25-trione.

Molecular Properties

Compound Name17-(dimethylamino)-24-methoxy-4-methyl-21-phenylmethoxy-11-prop-2-enoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3,5,7,9,11,18(22),20-heptaene-2,23,25-trione
PubChem CID91513703
Molecular FormulaC37H36N2O7
Molecular Weight620.70 g/mol
Exact Mass620.25
IUPAC Name17-(dimethylamino)-24-methoxy-4-methyl-21-phenylmethoxy-11-prop-2-enoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3,5,7,9,11,18(22),20-heptaene-2,23,25-trione
SMILESC=CCOc1c2c(c(C)c3ccccc13)C(=O)C1C(=O)C3(OC)C(=O)c4c(OCc5ccccc5)noc4C(N(C)C)C3CC1C2
InChIInChI=1S/C37H36N2O7/c1-6-16-44-32-24-15-11-10-14-23(24)20(2)27-25(32)17-22-18-26-30(39(3)4)33-29(35(42)37(26,43-5)34(41)28(22)31(27)40)36(38-46-33)45-19-21-12-8-7-9-13-21/h6-15,22,26,28,30H,1,16-19H2,2-5H3
InChIKeyLUAYBXMUDCBRQS-UHFFFAOYSA-N
XLogP5.72
TPSA108.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.70
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 17-(dimethylamino)-24-methoxy-4-methyl-21-phenylmethoxy-11-prop-2-enoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3,5,7,9,11,18(22),20-heptaene-2,23,25-trione with MolForge

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Related Compounds

17-(dimethylamino)-7-fluoro-11-methoxy-4,24-dimethyl-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3(12),4,6,8,10,18(22),20-heptaene-2,23,25-trione
CID 91180564
17-(dimethylamino)-24-methoxy-4-methyl-21-phenylmethoxy-7-[3-(trifluoromethyl)phenyl]-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3(12),4,6,8,10,18(22),20-heptaene-2,23,25-trione
CID 91094563
(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-18-methoxy-8,16-bis(phenylmethoxy)-19-propan-2-yloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione
CID 123751385
(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-phenyl-8,16-bis(phenylmethoxy)-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione
CID 123528746
(1R,3S,4S,11S)-19-bromo-11-[tert-butyl(dimethyl)silyl]oxy-17-chloro-4-(dimethylamino)-8,16-bis(phenylmethoxy)-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione
CID 123690703
4,19-bis(dimethylamino)-11-methoxy-8-methyl-18-(methylaminomethyl)-16-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione
CID 90747867
(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-18-(1,3-dihydroxypropan-2-yl)-4-(dimethylamino)-8,16-bis(phenylmethoxy)-19-propan-2-yloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione
CID 123860595
(14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2,4-dihydroxy-23,25-dioxo-21-phenylmethoxy-11-prop-2-enoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),6,8,11,18(22),20-octaene-7-carbaldehyde
CID 53259385
(4aS,8aS,9S)-9-(dimethylamino)-3-phenylmethoxy-4a-phosphanyloxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione
CID 59512766
(4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-7-methyl-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione
CID 135214440
(1R,3S,4S,11S)-18-bromo-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione
CID 72712380
13-ethenyl-11-methoxy-8,16-bis(phenylmethoxy)-4,19-di(propan-2-yl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione
CID 91353003

Frequently Asked Questions

What is the IUPAC name of 17-(dimethylamino)-24-methoxy-4-methyl-21-phenylmethoxy-11-prop-2-enoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3,5,7,9,11,18(22),20-heptaene-2,23,25-trione?
The IUPAC name of 17-(dimethylamino)-24-methoxy-4-methyl-21-phenylmethoxy-11-prop-2-enoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3,5,7,9,11,18(22),20-heptaene-2,23,25-trione (CID 91513703) is 17-(dimethylamino)-24-methoxy-4-methyl-21-phenylmethoxy-11-prop-2-enoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3,5,7,9,11,18(22),20-heptaene-2,23,25-trione.
What is the SMILES notation for 17-(dimethylamino)-24-methoxy-4-methyl-21-phenylmethoxy-11-prop-2-enoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3,5,7,9,11,18(22),20-heptaene-2,23,25-trione?
The canonical SMILES for 17-(dimethylamino)-24-methoxy-4-methyl-21-phenylmethoxy-11-prop-2-enoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3,5,7,9,11,18(22),20-heptaene-2,23,25-trione is C=CCOc1c2c(c(C)c3ccccc13)C(=O)C1C(=O)C3(OC)C(=O)c4c(OCc5ccccc5)noc4C(N(C)C)C3CC1C2.
What is the InChIKey of 17-(dimethylamino)-24-methoxy-4-methyl-21-phenylmethoxy-11-prop-2-enoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3,5,7,9,11,18(22),20-heptaene-2,23,25-trione?
The InChIKey is LUAYBXMUDCBRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N2O7/c1-6-16-44-32-24-15-11-10-14-23(24)20(2)27-25(32)17-22-18-26-30(39(3)4)33-29(35(42)37(26,43-5)34(41)28(22)31(27)40)36(38-46-33)45-19-21-12-8-7-9-13-21/h6-15,22,26,28,30H,1,16-19H2,2-5H3.
What are the key properties of 17-(dimethylamino)-24-methoxy-4-methyl-21-phenylmethoxy-11-prop-2-enoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3,5,7,9,11,18(22),20-heptaene-2,23,25-trione?
17-(dimethylamino)-24-methoxy-4-methyl-21-phenylmethoxy-11-prop-2-enoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3,5,7,9,11,18(22),20-heptaene-2,23,25-trione has a molecular weight of 620.70 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(dimethylamino)-24-methoxy-4-methyl-21-phenylmethoxy-11-prop-2-enoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3,5,7,9,11,18(22),20-heptaene-2,23,25-trione is sourced from PubChem (CID 91513703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).