heptacyclo[13.11.1.12,6.011,27.017,26.018,23.010,28]octacosa-1(27),2(28),3,5,9,11,13,15,17(26),18,20,22,24-tridecaen-7-one

C28H16O — CID 141036059

IUPACheptacyclo[13.11.1.12,6.011,27.017,26.018,23.010,28]octacosa-1(27),2(28),3,5,9,11,13,15,17(26),18,20,22,24-tridecaen-7-one
SMILESO=C1CC=c2c3cccc4cc5c6ccccc6ccc5c(c5cccc1c25)c43
InChIInChI=1S/C28H16O/c29-25-14-13-20-19-8-3-6-17-15-24-18-7-2-1-5-16(18)11-12-21(24)28(26(17)19)23-10-4-9-22(25)27(20)23/h1-13,15H,14H2
InChIKeyUDQKVPHZRSRWLT-UHFFFAOYSA-N
MW368.44 g/mol
LogP6.54
Rot. Bonds

About heptacyclo[13.11.1.12,6.011,27.017,26.018,23.010,28]octacosa-1(27),2(28),3,5,9,11,13,15,17(26),18,20,22,24-tridecaen-7-one

heptacyclo[13.11.1.12,6.011,27.017,26.018,23.010,28]octacosa-1(27),2(28),3,5,9,11,13,15,17(26),18,20,22,24-tridecaen-7-one (PubChem CID 141036059) has the molecular formula C28H16O and a molecular weight of 368.44 g/mol. Its IUPAC name is heptacyclo[13.11.1.12,6.011,27.017,26.018,23.010,28]octacosa-1(27),2(28),3,5,9,11,13,15,17(26),18,20,22,24-tridecaen-7-one.

Molecular Properties

Compound Nameheptacyclo[13.11.1.12,6.011,27.017,26.018,23.010,28]octacosa-1(27),2(28),3,5,9,11,13,15,17(26),18,20,22,24-tridecaen-7-one
PubChem CID141036059
Molecular FormulaC28H16O
Molecular Weight368.44 g/mol
Exact Mass368.12
IUPAC Nameheptacyclo[13.11.1.12,6.011,27.017,26.018,23.010,28]octacosa-1(27),2(28),3,5,9,11,13,15,17(26),18,20,22,24-tridecaen-7-one
SMILESO=C1CC=c2c3cccc4cc5c6ccccc6ccc5c(c5cccc1c25)c43
InChIInChI=1S/C28H16O/c29-25-14-13-20-19-8-3-6-17-15-24-18-7-2-1-5-16(18)11-12-21(24)28(26(17)19)23-10-4-9-22(25)27(20)23/h1-13,15H,14H2
InChIKeyUDQKVPHZRSRWLT-UHFFFAOYSA-N
XLogP6.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.44
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze heptacyclo[13.11.1.12,6.011,27.017,26.018,23.010,28]octacosa-1(27),2(28),3,5,9,11,13,15,17(26),18,20,22,24-tridecaen-7-one with MolForge

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Related Compounds

heptacyclo[14.10.2.02,11.03,8.012,28.019,27.020,25]octacosa-1(26),2(11),3,5,7,9,12,14,16(28),17,19(27),20,22,24-tetradecaene
CID 15820922
benzo[j]aceanthrylene-1,2-dione
CID 13450607
pentacyclo[11.6.1.02,11.05,10.016,20]icosa-1,3,5,7,9,11,13(20),16,18-nonaene-14,15-dione
CID 59171863
benzo[a]pyrene;fluoranthene;naphthalene;phenanthrene;pyrene
CID 159525445
heptacyclo[18.6.2.02,15.03,8.09,14.017,27.024,28]octacosa-1(27),2(15),3,5,7,9,11,13,16,18,20(28),21,23,25-tetradecaene
CID 15820916
nonacyclo[17.11.1.14,8.02,17.03,14.05,30.020,25.027,31.012,32]dotriaconta-1(30),2(17),3(14),4,6,8(32),9,11,15,18,20,22,24,27(31),28-pentadecaene-13,26-dione
CID 4616247
anthracene;benzene;benzo[a]pyrene;benzo[c]phenanthrene;chrysene;coronene;fluoranthene;hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene;naphthalene;perylene;phenanthrene;pyrene
CID 161323671
undecacyclo[19.17.1.12,16.13,7.126,34.08,13.025,39.028,33.015,42.020,41.038,40]dotetraconta-1(39),2(41),3,5,7(42),8,10,12,14,16,18,20,22,24,26,28,30,32,34(40),35,37-henicosaene
CID 101161805
nonacyclo[14.14.2.02,11.03,8.04,29.012,32.019,31.021,30.022,27]dotriaconta-1(31),2(11),3(8),4,6,9,12,14,16(32),17,19,21(30),22,24,26,28-hexadecaene
CID 21083013
benzo[a]pyrene;hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;hexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2,4,6,8(21),9,11(20),12,14(19),15,17-undecaene;naphtho[1,2-b]phenanthrene
CID 165012691
decacyclo[22.9.2.17,11.02,20.04,18.06,16.021,34.025,30.031,35.015,36]hexatriaconta-1(34),2,4,6(16),7,9,11(36),12,14,17,19,21,23,25,27,29,31(35),32-octadecaene
CID 150178057
decacyclo[20.14.1.14,15.02,20.05,14.06,11.023,32.025,30.033,37.019,38]octatriaconta-1(36),2(20),3,5(14),6,8,10,12,15(38),16,18,21,23,25,27,29,31,33(37),34-nonadecaene;decacyclo[20.14.1.14,15.02,20.05,14.06,11.023,32.026,31.033,37.019,38]octatriaconta-1,3,5(14),6,8,10,12,15(38),16,18,20,22(37),23(32),24,26,28,30,33,35-nonadecaene;decacyclo[20.14.1.14,15.02,20.05,14.07,12.023,32.026,31.033,37.019,38]octatriaconta-1,3,5,7,9,11,13,15(38),16,18,20,22(37),23(32),24,26,28,30,33,35-nonadecaene;26,26-dimethylundecacyclo[20.17.1.14,15.02,20.05,14.07,12.023,35.025,33.027,32.036,40.019,41]hentetraconta-1,3,5,7,9,11,13,15(41),16,18,20,22(40),23,25(33),27,29,31,34,36,38-icosaene
CID 162236128

Frequently Asked Questions

What is the IUPAC name of heptacyclo[13.11.1.12,6.011,27.017,26.018,23.010,28]octacosa-1(27),2(28),3,5,9,11,13,15,17(26),18,20,22,24-tridecaen-7-one?
The IUPAC name of heptacyclo[13.11.1.12,6.011,27.017,26.018,23.010,28]octacosa-1(27),2(28),3,5,9,11,13,15,17(26),18,20,22,24-tridecaen-7-one (CID 141036059) is heptacyclo[13.11.1.12,6.011,27.017,26.018,23.010,28]octacosa-1(27),2(28),3,5,9,11,13,15,17(26),18,20,22,24-tridecaen-7-one.
What is the SMILES notation for heptacyclo[13.11.1.12,6.011,27.017,26.018,23.010,28]octacosa-1(27),2(28),3,5,9,11,13,15,17(26),18,20,22,24-tridecaen-7-one?
The canonical SMILES for heptacyclo[13.11.1.12,6.011,27.017,26.018,23.010,28]octacosa-1(27),2(28),3,5,9,11,13,15,17(26),18,20,22,24-tridecaen-7-one is O=C1CC=c2c3cccc4cc5c6ccccc6ccc5c(c5cccc1c25)c43.
What is the InChIKey of heptacyclo[13.11.1.12,6.011,27.017,26.018,23.010,28]octacosa-1(27),2(28),3,5,9,11,13,15,17(26),18,20,22,24-tridecaen-7-one?
The InChIKey is UDQKVPHZRSRWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16O/c29-25-14-13-20-19-8-3-6-17-15-24-18-7-2-1-5-16(18)11-12-21(24)28(26(17)19)23-10-4-9-22(25)27(20)23/h1-13,15H,14H2.
What are the key properties of heptacyclo[13.11.1.12,6.011,27.017,26.018,23.010,28]octacosa-1(27),2(28),3,5,9,11,13,15,17(26),18,20,22,24-tridecaen-7-one?
heptacyclo[13.11.1.12,6.011,27.017,26.018,23.010,28]octacosa-1(27),2(28),3,5,9,11,13,15,17(26),18,20,22,24-tridecaen-7-one has a molecular weight of 368.44 g/mol, XLogP of 6.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptacyclo[13.11.1.12,6.011,27.017,26.018,23.010,28]octacosa-1(27),2(28),3,5,9,11,13,15,17(26),18,20,22,24-tridecaen-7-one is sourced from PubChem (CID 141036059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).