decacyclo[19.15.1.12,34.03,12.04,9.013,37.015,20.023,36.026,35.028,33]octatriaconta-1,3(12),4,6,8,13,15,17,19,21(37),22,24,26,28,30,32,34(38),35-octadecaen-10-one

C38H20O — CID 154169269

IUPACdecacyclo[19.15.1.12,34.03,12.04,9.013,37.015,20.023,36.026,35.028,33]octatriaconta-1,3(12),4,6,8,13,15,17,19,21(37),22,24,26,28,30,32,34(38),35-octadecaen-10-one
SMILESO=C1Cc2c(c3cc4c5ccccc5cc5ccc6cc7c8ccccc8cc2c7c3c6c54)-c2ccccc21
InChIInChI=1S/C38H20O/c39-33-19-31-29-16-21-8-2-4-10-25(21)28-17-23-14-13-22-15-20-7-1-3-9-24(20)30-18-32(38(37(28)29)35(23)34(22)30)36(31)27-12-6-5-11-26(27)33/h1-18H,19H2
InChIKeyPOCPKZFKCIJQDY-UHFFFAOYSA-N
MW492.58 g/mol
LogP10.04
Rot. Bonds

About decacyclo[19.15.1.12,34.03,12.04,9.013,37.015,20.023,36.026,35.028,33]octatriaconta-1,3(12),4,6,8,13,15,17,19,21(37),22,24,26,28,30,32,34(38),35-octadecaen-10-one

decacyclo[19.15.1.12,34.03,12.04,9.013,37.015,20.023,36.026,35.028,33]octatriaconta-1,3(12),4,6,8,13,15,17,19,21(37),22,24,26,28,30,32,34(38),35-octadecaen-10-one (PubChem CID 154169269) has the molecular formula C38H20O and a molecular weight of 492.58 g/mol. Its IUPAC name is decacyclo[19.15.1.12,34.03,12.04,9.013,37.015,20.023,36.026,35.028,33]octatriaconta-1,3(12),4,6,8,13,15,17,19,21(37),22,24,26,28,30,32,34(38),35-octadecaen-10-one.

Molecular Properties

Compound Namedecacyclo[19.15.1.12,34.03,12.04,9.013,37.015,20.023,36.026,35.028,33]octatriaconta-1,3(12),4,6,8,13,15,17,19,21(37),22,24,26,28,30,32,34(38),35-octadecaen-10-one
PubChem CID154169269
Molecular FormulaC38H20O
Molecular Weight492.58 g/mol
Exact Mass492.15
IUPAC Namedecacyclo[19.15.1.12,34.03,12.04,9.013,37.015,20.023,36.026,35.028,33]octatriaconta-1,3(12),4,6,8,13,15,17,19,21(37),22,24,26,28,30,32,34(38),35-octadecaen-10-one
SMILESO=C1Cc2c(c3cc4c5ccccc5cc5ccc6cc7c8ccccc8cc2c7c3c6c54)-c2ccccc21
InChIInChI=1S/C38H20O/c39-33-19-31-29-16-21-8-2-4-10-25(21)28-17-23-14-13-22-15-20-7-1-3-9-24(20)30-18-32(38(37(28)29)35(23)34(22)30)36(31)27-12-6-5-11-26(27)33/h1-18H,19H2
InChIKeyPOCPKZFKCIJQDY-UHFFFAOYSA-N
XLogP10.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 510.04
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 decacyclo[19.15.1.12,34.03,12.04,9.013,37.015,20.023,36.026,35.028,33]octatriaconta-1,3(12),4,6,8,13,15,17,19,21(37),22,24,26,28,30,32,34(38),35-octadecaen-10-one with MolForge

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Related Compounds

decacyclo[22.11.1.02,22.03,19.04,12.05,35.06,11.013,18.025,30.032,36]hexatriaconta-1,3(19),4(12),5(35),6,8,10,13,15,17,20,22,24(36),25,27,29,31,33-octadecaene
CID 635064
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
hexacyclo[14.7.1.02,7.08,24.09,14.017,22]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene
CID 21480
heptacyclo[14.11.1.02,7.08,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene
CID 631772
nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2,4,6,8,10,12,15,17(31),18,20,22,24,26,28(32),33-hexadecaene-14,29-dione
CID 177421008
nonacyclo[16.13.2.12,6.08,13.015,32.019,24.025,33.026,31.014,34]tetratriaconta-1(32),2,4,6,8,10,12,14(34),15,17,19,21,23,25(33),26,28,30-heptadecaene
CID 150432645
octacyclo[19.7.1.12,6.03,20.04,17.05,14.08,13.025,29]triaconta-1(28),2(30),3(20),4(17),5(14),6,8,10,12,15,18,21,23,25(29),26-pentadecaene
CID 21082965
heptacyclo[12.12.0.02,11.03,8.04,25.017,26.019,24]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21,23,25-tridecaene
CID 6455215
decacyclo[15.15.1.16,30.02,15.03,12.04,31.05,10.021,33.023,32.024,29]tetratriaconta-1(33),2(15),3(12),4,6,8,10,13,16,18,20,22,24,26,28,30(34),31-heptadecaene
CID 21083061
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
spiro[20,21-diazanonacyclo[15.13.1.14,30.02,15.03,12.05,10.018,25.019,22.027,31]dotriaconta-1,3,5,7,9,11,13,15,17(31),18(25),19(22),20,26,28,30(32)-pentadecaene-23,3'-diazirine]-24-one
CID 141078756
decacyclo[20.12.0.02,11.03,8.04,33.012,21.015,20.019,24.023,28.029,34]tetratriaconta-1,3(8),4,6,9,11,13,15(20),16,18,21,23,25,27,29,31,33-heptadecaene;heptacyclo[12.12.0.02,11.03,8.04,25.015,20.021,26]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21(26),22,24-tridecaene;heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene;heptacyclo[15.7.1.12,6.03,16.04,13.05,10.021,25]hexacosa-1(24),2(26),3(16),4(13),5(10),6,8,11,14,17,19,21(25),22-tridecaene;heptacyclo[16.8.0.02,11.03,8.04,25.012,17.021,26]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21(26),22,24-tridecaene;heptacyclo[14.10.2.02,7.08,28.010,15.019,27.020,25]octacosa-1(26),2,4,6,8,10,12,14,16(28),17,19(27),20,22,24-tetradecaene;heptacyclo[16.12.0.02,15.04,13.06,11.019,28.021,26]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene;nonacyclo[16.12.0.02,15.03,12.04,9.05,30.06,27.020,29.023,28]triaconta-1(18),2(15),3(12),4(9),5,7,10,13,16,19,21,23(28),24,26,29-pentadecaene;octacyclo[14.10.2.02,15.03,12.04,9.05,26.020,28.023,27]octacosa-1(26),2(15),3(12),4(9),5,7,10,13,16,18,20(28),21,23(27),24-tetradecaene;octacyclo[14.10.2.27,10.02,15.03,8.09,14.020,28.023,27]triaconta-1(26),2(15),3,5,7,9,11,13,16,18,20(28),21,23(27),24,29-pentadecaene
CID 163503636

Frequently Asked Questions

What is the IUPAC name of decacyclo[19.15.1.12,34.03,12.04,9.013,37.015,20.023,36.026,35.028,33]octatriaconta-1,3(12),4,6,8,13,15,17,19,21(37),22,24,26,28,30,32,34(38),35-octadecaen-10-one?
The IUPAC name of decacyclo[19.15.1.12,34.03,12.04,9.013,37.015,20.023,36.026,35.028,33]octatriaconta-1,3(12),4,6,8,13,15,17,19,21(37),22,24,26,28,30,32,34(38),35-octadecaen-10-one (CID 154169269) is decacyclo[19.15.1.12,34.03,12.04,9.013,37.015,20.023,36.026,35.028,33]octatriaconta-1,3(12),4,6,8,13,15,17,19,21(37),22,24,26,28,30,32,34(38),35-octadecaen-10-one.
What is the SMILES notation for decacyclo[19.15.1.12,34.03,12.04,9.013,37.015,20.023,36.026,35.028,33]octatriaconta-1,3(12),4,6,8,13,15,17,19,21(37),22,24,26,28,30,32,34(38),35-octadecaen-10-one?
The canonical SMILES for decacyclo[19.15.1.12,34.03,12.04,9.013,37.015,20.023,36.026,35.028,33]octatriaconta-1,3(12),4,6,8,13,15,17,19,21(37),22,24,26,28,30,32,34(38),35-octadecaen-10-one is O=C1Cc2c(c3cc4c5ccccc5cc5ccc6cc7c8ccccc8cc2c7c3c6c54)-c2ccccc21.
What is the InChIKey of decacyclo[19.15.1.12,34.03,12.04,9.013,37.015,20.023,36.026,35.028,33]octatriaconta-1,3(12),4,6,8,13,15,17,19,21(37),22,24,26,28,30,32,34(38),35-octadecaen-10-one?
The InChIKey is POCPKZFKCIJQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20O/c39-33-19-31-29-16-21-8-2-4-10-25(21)28-17-23-14-13-22-15-20-7-1-3-9-24(20)30-18-32(38(37(28)29)35(23)34(22)30)36(31)27-12-6-5-11-26(27)33/h1-18H,19H2.
What are the key properties of decacyclo[19.15.1.12,34.03,12.04,9.013,37.015,20.023,36.026,35.028,33]octatriaconta-1,3(12),4,6,8,13,15,17,19,21(37),22,24,26,28,30,32,34(38),35-octadecaen-10-one?
decacyclo[19.15.1.12,34.03,12.04,9.013,37.015,20.023,36.026,35.028,33]octatriaconta-1,3(12),4,6,8,13,15,17,19,21(37),22,24,26,28,30,32,34(38),35-octadecaen-10-one has a molecular weight of 492.58 g/mol, XLogP of 10.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for decacyclo[19.15.1.12,34.03,12.04,9.013,37.015,20.023,36.026,35.028,33]octatriaconta-1,3(12),4,6,8,13,15,17,19,21(37),22,24,26,28,30,32,34(38),35-octadecaen-10-one is sourced from PubChem (CID 154169269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).