10-O-tert-butyl 17-O-methyl (16R,18E)-18-methoxyimino-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-10,17-dicarboxylate

C30H36N2O5 — CID 134952927

IUPAC10-O-tert-butyl 17-O-methyl (16R,18E)-18-methoxyimino-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-10,17-dicarboxylate
SMILESCO/N=C1\CCC2(C)c3cc4c5ccccc5n(C(=O)OC(C)(C)C)c4cc3CC[C@H]2C1(C)C(=O)OC
InChIInChI=1S/C30H36N2O5/c1-28(2,3)37-27(34)32-22-11-9-8-10-19(22)20-17-21-18(16-23(20)32)12-13-24-29(21,4)15-14-25(31-36-7)30(24,5)26(33)35-6/h8-11,16-17,24H,12-15H2,1-7H3/b31-25+/t24-,29?,30?/m1/s1
InChIKeyFWSYCYBYRULZLH-IKLNDMGWSA-N
MW504.63 g/mol
LogP6.37
Rot. Bonds2

About 10-O-tert-butyl 17-O-methyl (16R,18E)-18-methoxyimino-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-10,17-dicarboxylate

10-O-tert-butyl 17-O-methyl (16R,18E)-18-methoxyimino-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-10,17-dicarboxylate (PubChem CID 134952927) has the molecular formula C30H36N2O5 and a molecular weight of 504.63 g/mol. Its IUPAC name is 10-O-tert-butyl 17-O-methyl (16R,18E)-18-methoxyimino-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-10,17-dicarboxylate.

Molecular Properties

Compound Name10-O-tert-butyl 17-O-methyl (16R,18E)-18-methoxyimino-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-10,17-dicarboxylate
PubChem CID134952927
Molecular FormulaC30H36N2O5
Molecular Weight504.63 g/mol
Exact Mass504.26
IUPAC Name10-O-tert-butyl 17-O-methyl (16R,18E)-18-methoxyimino-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-10,17-dicarboxylate
SMILESCO/N=C1\CCC2(C)c3cc4c5ccccc5n(C(=O)OC(C)(C)C)c4cc3CC[C@H]2C1(C)C(=O)OC
InChIInChI=1S/C30H36N2O5/c1-28(2,3)37-27(34)32-22-11-9-8-10-19(22)20-17-21-18(16-23(20)32)12-13-24-29(21,4)15-14-25(31-36-7)30(24,5)26(33)35-6/h8-11,16-17,24H,12-15H2,1-7H3/b31-25+/t24-,29?,30?/m1/s1
InChIKeyFWSYCYBYRULZLH-IKLNDMGWSA-N
XLogP6.37
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 10-O-tert-butyl 17-O-methyl (16R,18E)-18-methoxyimino-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-10,17-dicarboxylate with MolForge

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Related Compounds

(16S,17S,18S,21S)-18-hydroxy-10-[(16R,17S,18S,21R)-18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid
CID 163113081
18-hydroxy-10-(18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl)-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid
CID 163113080
tert-butyl 1-methyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 102311230
tert-butyl (1R)-1-formyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 101484626
2-[9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indol-3-yl]acetic acid
CID 174682016
methyl (1R,4aS,10aR)-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 11825655
tert-butyl 8-oxo-6,7,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate
CID 102202923
9-O-tert-butyl 4-O-methyl carbazole-4,9-dicarboxylate
CID 132516778
11-O-tert-butyl 3-O-methyl (11bS)-3-ethylsulfanyl-4-[(E)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]but-2-enyl]-2,5,6,11b-tetrahydro-1H-indolizino[8,7-b]indol-4-ium-3,11-dicarboxylate
CID 56946779
methyl (4aS)-6-anilino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 71666580
tert-butyl 1-(2-chloroethoxy)-2,3-dihydro-1H-cyclopenta[b]indole-4-carboxylate
CID 51356521
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CID 162263594

Frequently Asked Questions

What is the IUPAC name of 10-O-tert-butyl 17-O-methyl (16R,18E)-18-methoxyimino-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-10,17-dicarboxylate?
The IUPAC name of 10-O-tert-butyl 17-O-methyl (16R,18E)-18-methoxyimino-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-10,17-dicarboxylate (CID 134952927) is 10-O-tert-butyl 17-O-methyl (16R,18E)-18-methoxyimino-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-10,17-dicarboxylate.
What is the SMILES notation for 10-O-tert-butyl 17-O-methyl (16R,18E)-18-methoxyimino-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-10,17-dicarboxylate?
The canonical SMILES for 10-O-tert-butyl 17-O-methyl (16R,18E)-18-methoxyimino-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-10,17-dicarboxylate is CO/N=C1\CCC2(C)c3cc4c5ccccc5n(C(=O)OC(C)(C)C)c4cc3CC[C@H]2C1(C)C(=O)OC.
What is the InChIKey of 10-O-tert-butyl 17-O-methyl (16R,18E)-18-methoxyimino-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-10,17-dicarboxylate?
The InChIKey is FWSYCYBYRULZLH-IKLNDMGWSA-N. The full InChI is InChI=1S/C30H36N2O5/c1-28(2,3)37-27(34)32-22-11-9-8-10-19(22)20-17-21-18(16-23(20)32)12-13-24-29(21,4)15-14-25(31-36-7)30(24,5)26(33)35-6/h8-11,16-17,24H,12-15H2,1-7H3/b31-25+/t24-,29?,30?/m1/s1.
What are the key properties of 10-O-tert-butyl 17-O-methyl (16R,18E)-18-methoxyimino-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-10,17-dicarboxylate?
10-O-tert-butyl 17-O-methyl (16R,18E)-18-methoxyimino-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-10,17-dicarboxylate has a molecular weight of 504.63 g/mol, XLogP of 6.37, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-tert-butyl 17-O-methyl (16R,18E)-18-methoxyimino-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-10,17-dicarboxylate is sourced from PubChem (CID 134952927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).