heptacyclo[15.12.0.02,15.03,12.04,9.020,29.023,28]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaen-16-one

C29H16O — CID 102495054

IUPACheptacyclo[15.12.0.02,15.03,12.04,9.020,29.023,28]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaen-16-one
SMILESO=C1c2ccc3ccc4ccccc4c3c2-c2c1ccc1ccc3ccccc3c21
InChIInChI=1S/C29H16O/c30-29-23-15-13-19-11-9-17-5-1-3-7-21(17)25(19)27(23)28-24(29)16-14-20-12-10-18-6-2-4-8-22(18)26(20)28/h1-16H
InChIKeyAZZLSKDWDJXHBH-UHFFFAOYSA-N
MW380.45 g/mol
LogP7.51
Rot. Bonds

About heptacyclo[15.12.0.02,15.03,12.04,9.020,29.023,28]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaen-16-one

heptacyclo[15.12.0.02,15.03,12.04,9.020,29.023,28]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaen-16-one (PubChem CID 102495054) has the molecular formula C29H16O and a molecular weight of 380.45 g/mol. Its IUPAC name is heptacyclo[15.12.0.02,15.03,12.04,9.020,29.023,28]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaen-16-one.

Molecular Properties

Compound Nameheptacyclo[15.12.0.02,15.03,12.04,9.020,29.023,28]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaen-16-one
PubChem CID102495054
Molecular FormulaC29H16O
Molecular Weight380.45 g/mol
Exact Mass380.12
IUPAC Nameheptacyclo[15.12.0.02,15.03,12.04,9.020,29.023,28]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaen-16-one
SMILESO=C1c2ccc3ccc4ccccc4c3c2-c2c1ccc1ccc3ccccc3c21
InChIInChI=1S/C29H16O/c30-29-23-15-13-19-11-9-17-5-1-3-7-21(17)25(19)27(23)28-24(29)16-14-20-12-10-18-6-2-4-8-22(18)26(20)28/h1-16H
InChIKeyAZZLSKDWDJXHBH-UHFFFAOYSA-N
XLogP7.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze heptacyclo[15.12.0.02,15.03,12.04,9.020,29.023,28]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaen-16-one with MolForge

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29-azaheptacyclo[15.12.0.02,14.03,11.04,9.019,28.020,25]nonacosa-1(29),2(14),3(11),4,6,8,12,15,17,19(28),20,22,24,26-tetradecaen-10-one
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Frequently Asked Questions

What is the IUPAC name of heptacyclo[15.12.0.02,15.03,12.04,9.020,29.023,28]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaen-16-one?
The IUPAC name of heptacyclo[15.12.0.02,15.03,12.04,9.020,29.023,28]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaen-16-one (CID 102495054) is heptacyclo[15.12.0.02,15.03,12.04,9.020,29.023,28]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaen-16-one.
What is the SMILES notation for heptacyclo[15.12.0.02,15.03,12.04,9.020,29.023,28]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaen-16-one?
The canonical SMILES for heptacyclo[15.12.0.02,15.03,12.04,9.020,29.023,28]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaen-16-one is O=C1c2ccc3ccc4ccccc4c3c2-c2c1ccc1ccc3ccccc3c21.
What is the InChIKey of heptacyclo[15.12.0.02,15.03,12.04,9.020,29.023,28]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaen-16-one?
The InChIKey is AZZLSKDWDJXHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16O/c30-29-23-15-13-19-11-9-17-5-1-3-7-21(17)25(19)27(23)28-24(29)16-14-20-12-10-18-6-2-4-8-22(18)26(20)28/h1-16H.
What are the key properties of heptacyclo[15.12.0.02,15.03,12.04,9.020,29.023,28]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaen-16-one?
heptacyclo[15.12.0.02,15.03,12.04,9.020,29.023,28]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaen-16-one has a molecular weight of 380.45 g/mol, XLogP of 7.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptacyclo[15.12.0.02,15.03,12.04,9.020,29.023,28]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaen-16-one is sourced from PubChem (CID 102495054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).