methyl (14S,16R,17S,18S,21S)-14,18-dihydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate

C24H27NO4 — CID 127034220

IUPACmethyl (14S,16R,17S,18S,21S)-14,18-dihydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate
SMILESCOC(=O)[C@]1(C)[C@@H](O)CC[C@]2(C)c3cc4c(cc3[C@@H](O)C[C@@H]12)[nH]c1ccccc14
InChIInChI=1S/C24H27NO4/c1-23-9-8-21(27)24(2,22(28)29-3)20(23)12-19(26)15-11-18-14(10-16(15)23)13-6-4-5-7-17(13)25-18/h4-7,10-11,19-21,25-27H,8-9,12H2,1-3H3/t19-,20+,21-,23+,24-/m0/s1
InChIKeyWOBXCEFZSIDGSC-SKWRHMBASA-N
MW393.48 g/mol
LogP3.97
Rot. Bonds1

About methyl (14S,16R,17S,18S,21S)-14,18-dihydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate

methyl (14S,16R,17S,18S,21S)-14,18-dihydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate (PubChem CID 127034220) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is methyl (14S,16R,17S,18S,21S)-14,18-dihydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate.

Molecular Properties

Compound Namemethyl (14S,16R,17S,18S,21S)-14,18-dihydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate
PubChem CID127034220
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Namemethyl (14S,16R,17S,18S,21S)-14,18-dihydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate
SMILESCOC(=O)[C@]1(C)[C@@H](O)CC[C@]2(C)c3cc4c(cc3[C@@H](O)C[C@@H]12)[nH]c1ccccc14
InChIInChI=1S/C24H27NO4/c1-23-9-8-21(27)24(2,22(28)29-3)20(23)12-19(26)15-11-18-14(10-16(15)23)13-6-4-5-7-17(13)25-18/h4-7,10-11,19-21,25-27H,8-9,12H2,1-3H3/t19-,20+,21-,23+,24-/m0/s1
InChIKeyWOBXCEFZSIDGSC-SKWRHMBASA-N
XLogP3.97
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl (14S,16R,17S,18S,21S)-14,18-dihydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (14S,16R,17S,18S,21S)-14,18-dihydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate?
The IUPAC name of methyl (14S,16R,17S,18S,21S)-14,18-dihydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate (CID 127034220) is methyl (14S,16R,17S,18S,21S)-14,18-dihydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate.
What is the SMILES notation for methyl (14S,16R,17S,18S,21S)-14,18-dihydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate?
The canonical SMILES for methyl (14S,16R,17S,18S,21S)-14,18-dihydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate is COC(=O)[C@]1(C)[C@@H](O)CC[C@]2(C)c3cc4c(cc3[C@@H](O)C[C@@H]12)[nH]c1ccccc14.
What is the InChIKey of methyl (14S,16R,17S,18S,21S)-14,18-dihydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate?
The InChIKey is WOBXCEFZSIDGSC-SKWRHMBASA-N. The full InChI is InChI=1S/C24H27NO4/c1-23-9-8-21(27)24(2,22(28)29-3)20(23)12-19(26)15-11-18-14(10-16(15)23)13-6-4-5-7-17(13)25-18/h4-7,10-11,19-21,25-27H,8-9,12H2,1-3H3/t19-,20+,21-,23+,24-/m0/s1.
What are the key properties of methyl (14S,16R,17S,18S,21S)-14,18-dihydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate?
methyl (14S,16R,17S,18S,21S)-14,18-dihydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate has a molecular weight of 393.48 g/mol, XLogP of 3.97, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (14S,16R,17S,18S,21S)-14,18-dihydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate is sourced from PubChem (CID 127034220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).