(9R,17S)-12-(cyclohexylmethyl)-6,20-dimethyl-9,17-di(propan-2-yl)-2-prop-2-enyl-3,7,19,23-tetraoxa-10,16-diazatetracyclo[23.4.0.06,10.016,20]nonacosa-1(29),25,27-triene-11,15-dione

C41H64N2O6 — CID 122405874

IUPAC(9R,17S)-12-(cyclohexylmethyl)-6,20-dimethyl-9,17-di(propan-2-yl)-2-prop-2-enyl-3,7,19,23-tetraoxa-10,16-diazatetracyclo[23.4.0.06,10.016,20]nonacosa-1(29),25,27-triene-11,15-dione
SMILESC=CCC1OCCC2(C)OC[C@@H](C(C)C)N2C(=O)C(CC2CCCCC2)CCC(=O)N2[C@@H](C(C)C)COC2(C)CCOCc2ccccc21
InChIInChI=1S/C41H64N2O6/c1-8-14-37-34-18-13-12-17-33(34)26-46-23-21-40(6)42(35(27-48-40)29(2)3)38(44)20-19-32(25-31-15-10-9-11-16-31)39(45)43-36(30(4)5)28-49-41(43,7)22-24-47-37/h8,12-13,17-18,29-32,35-37H,1,9-11,14-16,19-28H2,2-7H3/t32?,35-,36+,37?,40?,41?/m1/s1
InChIKeyMPONJYUBRHVCLY-JVHMXNSHSA-N
MW680.97 g/mol
LogP8.20
Rot. Bonds6

About (9R,17S)-12-(cyclohexylmethyl)-6,20-dimethyl-9,17-di(propan-2-yl)-2-prop-2-enyl-3,7,19,23-tetraoxa-10,16-diazatetracyclo[23.4.0.06,10.016,20]nonacosa-1(29),25,27-triene-11,15-dione

(9R,17S)-12-(cyclohexylmethyl)-6,20-dimethyl-9,17-di(propan-2-yl)-2-prop-2-enyl-3,7,19,23-tetraoxa-10,16-diazatetracyclo[23.4.0.06,10.016,20]nonacosa-1(29),25,27-triene-11,15-dione (PubChem CID 122405874) has the molecular formula C41H64N2O6 and a molecular weight of 680.97 g/mol. Its IUPAC name is (9R,17S)-12-(cyclohexylmethyl)-6,20-dimethyl-9,17-di(propan-2-yl)-2-prop-2-enyl-3,7,19,23-tetraoxa-10,16-diazatetracyclo[23.4.0.06,10.016,20]nonacosa-1(29),25,27-triene-11,15-dione.

Molecular Properties

Compound Name(9R,17S)-12-(cyclohexylmethyl)-6,20-dimethyl-9,17-di(propan-2-yl)-2-prop-2-enyl-3,7,19,23-tetraoxa-10,16-diazatetracyclo[23.4.0.06,10.016,20]nonacosa-1(29),25,27-triene-11,15-dione
PubChem CID122405874
Molecular FormulaC41H64N2O6
Molecular Weight680.97 g/mol
Exact Mass680.48
IUPAC Name(9R,17S)-12-(cyclohexylmethyl)-6,20-dimethyl-9,17-di(propan-2-yl)-2-prop-2-enyl-3,7,19,23-tetraoxa-10,16-diazatetracyclo[23.4.0.06,10.016,20]nonacosa-1(29),25,27-triene-11,15-dione
SMILESC=CCC1OCCC2(C)OC[C@@H](C(C)C)N2C(=O)C(CC2CCCCC2)CCC(=O)N2[C@@H](C(C)C)COC2(C)CCOCc2ccccc21
InChIInChI=1S/C41H64N2O6/c1-8-14-37-34-18-13-12-17-33(34)26-46-23-21-40(6)42(35(27-48-40)29(2)3)38(44)20-19-32(25-31-15-10-9-11-16-31)39(45)43-36(30(4)5)28-49-41(43,7)22-24-47-37/h8,12-13,17-18,29-32,35-37H,1,9-11,14-16,19-28H2,2-7H3/t32?,35-,36+,37?,40?,41?/m1/s1
InChIKeyMPONJYUBRHVCLY-JVHMXNSHSA-N
XLogP8.20
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.97
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (9R,17S)-12-(cyclohexylmethyl)-6,20-dimethyl-9,17-di(propan-2-yl)-2-prop-2-enyl-3,7,19,23-tetraoxa-10,16-diazatetracyclo[23.4.0.06,10.016,20]nonacosa-1(29),25,27-triene-11,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,17S)-12-(cyclohexylmethyl)-6,20-dimethyl-9,17-di(propan-2-yl)-2-prop-2-enyl-3,7,19,23-tetraoxa-10,16-diazatetracyclo[23.4.0.06,10.016,20]nonacosa-1(29),25,27-triene-11,15-dione?
The IUPAC name of (9R,17S)-12-(cyclohexylmethyl)-6,20-dimethyl-9,17-di(propan-2-yl)-2-prop-2-enyl-3,7,19,23-tetraoxa-10,16-diazatetracyclo[23.4.0.06,10.016,20]nonacosa-1(29),25,27-triene-11,15-dione (CID 122405874) is (9R,17S)-12-(cyclohexylmethyl)-6,20-dimethyl-9,17-di(propan-2-yl)-2-prop-2-enyl-3,7,19,23-tetraoxa-10,16-diazatetracyclo[23.4.0.06,10.016,20]nonacosa-1(29),25,27-triene-11,15-dione.
What is the SMILES notation for (9R,17S)-12-(cyclohexylmethyl)-6,20-dimethyl-9,17-di(propan-2-yl)-2-prop-2-enyl-3,7,19,23-tetraoxa-10,16-diazatetracyclo[23.4.0.06,10.016,20]nonacosa-1(29),25,27-triene-11,15-dione?
The canonical SMILES for (9R,17S)-12-(cyclohexylmethyl)-6,20-dimethyl-9,17-di(propan-2-yl)-2-prop-2-enyl-3,7,19,23-tetraoxa-10,16-diazatetracyclo[23.4.0.06,10.016,20]nonacosa-1(29),25,27-triene-11,15-dione is C=CCC1OCCC2(C)OC[C@@H](C(C)C)N2C(=O)C(CC2CCCCC2)CCC(=O)N2[C@@H](C(C)C)COC2(C)CCOCc2ccccc21.
What is the InChIKey of (9R,17S)-12-(cyclohexylmethyl)-6,20-dimethyl-9,17-di(propan-2-yl)-2-prop-2-enyl-3,7,19,23-tetraoxa-10,16-diazatetracyclo[23.4.0.06,10.016,20]nonacosa-1(29),25,27-triene-11,15-dione?
The InChIKey is MPONJYUBRHVCLY-JVHMXNSHSA-N. The full InChI is InChI=1S/C41H64N2O6/c1-8-14-37-34-18-13-12-17-33(34)26-46-23-21-40(6)42(35(27-48-40)29(2)3)38(44)20-19-32(25-31-15-10-9-11-16-31)39(45)43-36(30(4)5)28-49-41(43,7)22-24-47-37/h8,12-13,17-18,29-32,35-37H,1,9-11,14-16,19-28H2,2-7H3/t32?,35-,36+,37?,40?,41?/m1/s1.
What are the key properties of (9R,17S)-12-(cyclohexylmethyl)-6,20-dimethyl-9,17-di(propan-2-yl)-2-prop-2-enyl-3,7,19,23-tetraoxa-10,16-diazatetracyclo[23.4.0.06,10.016,20]nonacosa-1(29),25,27-triene-11,15-dione?
(9R,17S)-12-(cyclohexylmethyl)-6,20-dimethyl-9,17-di(propan-2-yl)-2-prop-2-enyl-3,7,19,23-tetraoxa-10,16-diazatetracyclo[23.4.0.06,10.016,20]nonacosa-1(29),25,27-triene-11,15-dione has a molecular weight of 680.97 g/mol, XLogP of 8.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,17S)-12-(cyclohexylmethyl)-6,20-dimethyl-9,17-di(propan-2-yl)-2-prop-2-enyl-3,7,19,23-tetraoxa-10,16-diazatetracyclo[23.4.0.06,10.016,20]nonacosa-1(29),25,27-triene-11,15-dione is sourced from PubChem (CID 122405874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).