ethane;28-oxa-4,14-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-5-one

C29H30N2O2 — CID 54383970

IUPACethane;28-oxa-4,14-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-5-one
SMILESCC.CC.O=C1NCc2c3c4c5c(c21)c1ccccc1n5C1CCC(O1)C4c1ccccc1-3
InChIInChI=1S/C25H18N2O2.2C2H6/c28-25-22-15(11-26-25)19-12-5-1-2-6-13(12)20-17-9-10-18(29-17)27-16-8-4-3-7-14(16)21(22)24(27)23(19)20;2*1-2/h1-8,17-18,20H,9-11H2,(H,26,28);2*1-2H3
InChIKeyVBXOVCGIAKICRV-UHFFFAOYSA-N
MW438.57 g/mol
LogP6.89
Rot. Bonds

About ethane;28-oxa-4,14-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-5-one

ethane;28-oxa-4,14-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-5-one (PubChem CID 54383970) has the molecular formula C29H30N2O2 and a molecular weight of 438.57 g/mol. Its IUPAC name is ethane;28-oxa-4,14-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-5-one.

Molecular Properties

Compound Nameethane;28-oxa-4,14-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-5-one
PubChem CID54383970
Molecular FormulaC29H30N2O2
Molecular Weight438.57 g/mol
Exact Mass438.23
IUPAC Nameethane;28-oxa-4,14-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-5-one
SMILESCC.CC.O=C1NCc2c3c4c5c(c21)c1ccccc1n5C1CCC(O1)C4c1ccccc1-3
InChIInChI=1S/C25H18N2O2.2C2H6/c28-25-22-15(11-26-25)19-12-5-1-2-6-13(12)20-17-9-10-18(29-17)27-16-8-4-3-7-14(16)21(22)24(27)23(19)20;2*1-2/h1-8,17-18,20H,9-11H2,(H,26,28);2*1-2H3
InChIKeyVBXOVCGIAKICRV-UHFFFAOYSA-N
XLogP6.89
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethane;28-oxa-4,14-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-5-one with MolForge

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Related Compounds

(10R,14R)-12,12-dimethyl-11,13-dioxa-8,16,26-triazaoctacyclo[14.12.2.02,7.08,29.010,14.017,22.023,30.024,28]triaconta-1(28),2,4,6,17,19,21,23,29-nonaen-25-one
CID 58993292
28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione
CID 148731242
(16S)-16-hydroxy-16-(hydroxymethyl)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one
CID 11189466
(2R)-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
CID 142963248
(15S,16S)-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylic acid
CID 138513678
3-(4-hydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
CID 129302274
3-(4,5-dihydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
CID 74941433
16-hydroxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one
CID 19917815
3-methoxy-4-(N-methylanilino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
CID 155736991
(2R,3R,4R,6R)-4-amino-3-hydroxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
CID 163084012
(11R,12S)-11,12-dihydroxy-8,15,25-triazaheptacyclo[13.12.2.02,7.08,28.016,21.022,29.023,27]nonacosa-1(27),2,4,6,16,18,20,22,28-nonaen-24-one
CID 45272486
(2S,3S,4S,6R)-3-methoxy-2,4-dimethyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
CID 59050372

Frequently Asked Questions

What is the IUPAC name of ethane;28-oxa-4,14-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-5-one?
The IUPAC name of ethane;28-oxa-4,14-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-5-one (CID 54383970) is ethane;28-oxa-4,14-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-5-one.
What is the SMILES notation for ethane;28-oxa-4,14-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-5-one?
The canonical SMILES for ethane;28-oxa-4,14-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-5-one is CC.CC.O=C1NCc2c3c4c5c(c21)c1ccccc1n5C1CCC(O1)C4c1ccccc1-3.
What is the InChIKey of ethane;28-oxa-4,14-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-5-one?
The InChIKey is VBXOVCGIAKICRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O2.2C2H6/c28-25-22-15(11-26-25)19-12-5-1-2-6-13(12)20-17-9-10-18(29-17)27-16-8-4-3-7-14(16)21(22)24(27)23(19)20;2*1-2/h1-8,17-18,20H,9-11H2,(H,26,28);2*1-2H3.
What are the key properties of ethane;28-oxa-4,14-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-5-one?
ethane;28-oxa-4,14-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-5-one has a molecular weight of 438.57 g/mol, XLogP of 6.89, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;28-oxa-4,14-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-5-one is sourced from PubChem (CID 54383970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).