(15R,19R)-17-[2,6-di(propan-2-yl)phenyl]-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C30H29NO3 — CID 139093666

IUPAC(15R,19R)-17-[2,6-di(propan-2-yl)phenyl]-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)[C@@H]2C3c4ccccc4C(O)(c4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C30H29NO3/c1-16(2)18-12-9-13-19(17(3)4)27(18)31-28(32)25-24-20-10-5-7-14-22(20)30(34,26(25)29(31)33)23-15-8-6-11-21(23)24/h5-17,24-26,34H,1-4H3/t24?,25-,26+,30?/m1/s1
InChIKeyFHMCEMLDSNOKPU-BBYYJEGRSA-N
MW451.57 g/mol
LogP5.43
Rot. Bonds3

About (15R,19R)-17-[2,6-di(propan-2-yl)phenyl]-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15R,19R)-17-[2,6-di(propan-2-yl)phenyl]-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 139093666) has the molecular formula C30H29NO3 and a molecular weight of 451.57 g/mol. Its IUPAC name is (15R,19R)-17-[2,6-di(propan-2-yl)phenyl]-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name(15R,19R)-17-[2,6-di(propan-2-yl)phenyl]-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID139093666
Molecular FormulaC30H29NO3
Molecular Weight451.57 g/mol
Exact Mass451.21
IUPAC Name(15R,19R)-17-[2,6-di(propan-2-yl)phenyl]-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)[C@@H]2C3c4ccccc4C(O)(c4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C30H29NO3/c1-16(2)18-12-9-13-19(17(3)4)27(18)31-28(32)25-24-20-10-5-7-14-22(20)30(34,26(25)29(31)33)23-15-8-6-11-21(23)24/h5-17,24-26,34H,1-4H3/t24?,25-,26+,30?/m1/s1
InChIKeyFHMCEMLDSNOKPU-BBYYJEGRSA-N
XLogP5.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (15R,19R)-17-[2,6-di(propan-2-yl)phenyl]-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of (15R,19R)-17-[2,6-di(propan-2-yl)phenyl]-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 139093666) is (15R,19R)-17-[2,6-di(propan-2-yl)phenyl]-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for (15R,19R)-17-[2,6-di(propan-2-yl)phenyl]-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for (15R,19R)-17-[2,6-di(propan-2-yl)phenyl]-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CC(C)c1cccc(C(C)C)c1N1C(=O)[C@@H]2C3c4ccccc4C(O)(c4ccccc43)[C@@H]2C1=O.
What is the InChIKey of (15R,19R)-17-[2,6-di(propan-2-yl)phenyl]-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is FHMCEMLDSNOKPU-BBYYJEGRSA-N. The full InChI is InChI=1S/C30H29NO3/c1-16(2)18-12-9-13-19(17(3)4)27(18)31-28(32)25-24-20-10-5-7-14-22(20)30(34,26(25)29(31)33)23-15-8-6-11-21(23)24/h5-17,24-26,34H,1-4H3/t24?,25-,26+,30?/m1/s1.
What are the key properties of (15R,19R)-17-[2,6-di(propan-2-yl)phenyl]-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15R,19R)-17-[2,6-di(propan-2-yl)phenyl]-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 451.57 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,19R)-17-[2,6-di(propan-2-yl)phenyl]-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 139093666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).