16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione

C27H39NO3 — CID 3706754

IUPAC16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione
SMILESCC1CCC2C(C)C3CCC4C(CC5C4C(O)CC4=CC(=O)CCC45C)C3C(=O)N2C1
InChIInChI=1S/C27H39NO3/c1-14-4-7-22-15(2)18-5-6-19-20(24(18)26(31)28(22)13-14)12-21-25(19)23(30)11-16-10-17(29)8-9-27(16,21)3/h10,14-15,18-25,30H,4-9,11-13H2,1-3H3
InChIKeyJRKNTCDSHHKHTC-UHFFFAOYSA-N
MW425.61 g/mol
LogP4.22
Rot. Bonds

About 16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione

16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione (PubChem CID 3706754) has the molecular formula C27H39NO3 and a molecular weight of 425.61 g/mol. Its IUPAC name is 16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione.

Molecular Properties

Compound Name16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione
PubChem CID3706754
Molecular FormulaC27H39NO3
Molecular Weight425.61 g/mol
Exact Mass425.29
IUPAC Name16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione
SMILESCC1CCC2C(C)C3CCC4C(CC5C4C(O)CC4=CC(=O)CCC45C)C3C(=O)N2C1
InChIInChI=1S/C27H39NO3/c1-14-4-7-22-15(2)18-5-6-19-20(24(18)26(31)28(22)13-14)12-21-25(19)23(30)11-16-10-17(29)8-9-27(16,21)3/h10,14-15,18-25,30H,4-9,11-13H2,1-3H3
InChIKeyJRKNTCDSHHKHTC-UHFFFAOYSA-N
XLogP4.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.61
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione?
The IUPAC name of 16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione (CID 3706754) is 16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione.
What is the SMILES notation for 16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione?
The canonical SMILES for 16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione is CC1CCC2C(C)C3CCC4C(CC5C4C(O)CC4=CC(=O)CCC45C)C3C(=O)N2C1.
What is the InChIKey of 16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione?
The InChIKey is JRKNTCDSHHKHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO3/c1-14-4-7-22-15(2)18-5-6-19-20(24(18)26(31)28(22)13-14)12-21-25(19)23(30)11-16-10-17(29)8-9-27(16,21)3/h10,14-15,18-25,30H,4-9,11-13H2,1-3H3.
What are the key properties of 16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione?
16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione has a molecular weight of 425.61 g/mol, XLogP of 4.22, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione is sourced from PubChem (CID 3706754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).