(8Z,21Z)-14-hydroxyheptacyclo[21.2.2.24,7.210,13.217,20.02,16.03,14]tritriaconta-1(25),4(33),5,7(32),8,10(31),11,13(30),17(29),18,20(28),21,23,26-tetradecaen-15-one

C33H24O2 — CID 10575633

IUPAC(8Z,21Z)-14-hydroxyheptacyclo[21.2.2.24,7.210,13.217,20.02,16.03,14]tritriaconta-1(25),4(33),5,7(32),8,10(31),11,13(30),17(29),18,20(28),21,23,26-tetradecaen-15-one
SMILESO=C1C2c3ccc(cc3)/C=C\c3ccc(cc3)C2C2c3ccc(cc3)/C=C\c3ccc(cc3)C12O
InChIInChI=1S/C33H24O2/c34-32-30-26-15-7-22(8-16-26)2-1-21-5-13-25(14-6-21)29(30)31-27-17-9-23(10-18-27)3-4-24-11-19-28(20-12-24)33(31,32)35/h1-20,29-31,35H/b2-1-,4-3-
InChIKeySMONNQPGXOBLQN-LOKDLIDFSA-N
MW452.55 g/mol
LogP6.78
Rot. Bonds

About (8Z,21Z)-14-hydroxyheptacyclo[21.2.2.24,7.210,13.217,20.02,16.03,14]tritriaconta-1(25),4(33),5,7(32),8,10(31),11,13(30),17(29),18,20(28),21,23,26-tetradecaen-15-one

(8Z,21Z)-14-hydroxyheptacyclo[21.2.2.24,7.210,13.217,20.02,16.03,14]tritriaconta-1(25),4(33),5,7(32),8,10(31),11,13(30),17(29),18,20(28),21,23,26-tetradecaen-15-one (PubChem CID 10575633) has the molecular formula C33H24O2 and a molecular weight of 452.55 g/mol. Its IUPAC name is (8Z,21Z)-14-hydroxyheptacyclo[21.2.2.24,7.210,13.217,20.02,16.03,14]tritriaconta-1(25),4(33),5,7(32),8,10(31),11,13(30),17(29),18,20(28),21,23,26-tetradecaen-15-one.

Molecular Properties

Compound Name(8Z,21Z)-14-hydroxyheptacyclo[21.2.2.24,7.210,13.217,20.02,16.03,14]tritriaconta-1(25),4(33),5,7(32),8,10(31),11,13(30),17(29),18,20(28),21,23,26-tetradecaen-15-one
PubChem CID10575633
Molecular FormulaC33H24O2
Molecular Weight452.55 g/mol
Exact Mass452.18
IUPAC Name(8Z,21Z)-14-hydroxyheptacyclo[21.2.2.24,7.210,13.217,20.02,16.03,14]tritriaconta-1(25),4(33),5,7(32),8,10(31),11,13(30),17(29),18,20(28),21,23,26-tetradecaen-15-one
SMILESO=C1C2c3ccc(cc3)/C=C\c3ccc(cc3)C2C2c3ccc(cc3)/C=C\c3ccc(cc3)C12O
InChIInChI=1S/C33H24O2/c34-32-30-26-15-7-22(8-16-26)2-1-21-5-13-25(14-6-21)29(30)31-27-17-9-23(10-18-27)3-4-24-11-19-28(20-12-24)33(31,32)35/h1-20,29-31,35H/b2-1-,4-3-
InChIKeySMONNQPGXOBLQN-LOKDLIDFSA-N
XLogP6.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8Z,21Z)-14-hydroxyheptacyclo[21.2.2.24,7.210,13.217,20.02,16.03,14]tritriaconta-1(25),4(33),5,7(32),8,10(31),11,13(30),17(29),18,20(28),21,23,26-tetradecaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8Z,21Z)-14-hydroxyheptacyclo[21.2.2.24,7.210,13.217,20.02,16.03,14]tritriaconta-1(25),4(33),5,7(32),8,10(31),11,13(30),17(29),18,20(28),21,23,26-tetradecaen-15-one?
The IUPAC name of (8Z,21Z)-14-hydroxyheptacyclo[21.2.2.24,7.210,13.217,20.02,16.03,14]tritriaconta-1(25),4(33),5,7(32),8,10(31),11,13(30),17(29),18,20(28),21,23,26-tetradecaen-15-one (CID 10575633) is (8Z,21Z)-14-hydroxyheptacyclo[21.2.2.24,7.210,13.217,20.02,16.03,14]tritriaconta-1(25),4(33),5,7(32),8,10(31),11,13(30),17(29),18,20(28),21,23,26-tetradecaen-15-one.
What is the SMILES notation for (8Z,21Z)-14-hydroxyheptacyclo[21.2.2.24,7.210,13.217,20.02,16.03,14]tritriaconta-1(25),4(33),5,7(32),8,10(31),11,13(30),17(29),18,20(28),21,23,26-tetradecaen-15-one?
The canonical SMILES for (8Z,21Z)-14-hydroxyheptacyclo[21.2.2.24,7.210,13.217,20.02,16.03,14]tritriaconta-1(25),4(33),5,7(32),8,10(31),11,13(30),17(29),18,20(28),21,23,26-tetradecaen-15-one is O=C1C2c3ccc(cc3)/C=C\c3ccc(cc3)C2C2c3ccc(cc3)/C=C\c3ccc(cc3)C12O.
What is the InChIKey of (8Z,21Z)-14-hydroxyheptacyclo[21.2.2.24,7.210,13.217,20.02,16.03,14]tritriaconta-1(25),4(33),5,7(32),8,10(31),11,13(30),17(29),18,20(28),21,23,26-tetradecaen-15-one?
The InChIKey is SMONNQPGXOBLQN-LOKDLIDFSA-N. The full InChI is InChI=1S/C33H24O2/c34-32-30-26-15-7-22(8-16-26)2-1-21-5-13-25(14-6-21)29(30)31-27-17-9-23(10-18-27)3-4-24-11-19-28(20-12-24)33(31,32)35/h1-20,29-31,35H/b2-1-,4-3-.
What are the key properties of (8Z,21Z)-14-hydroxyheptacyclo[21.2.2.24,7.210,13.217,20.02,16.03,14]tritriaconta-1(25),4(33),5,7(32),8,10(31),11,13(30),17(29),18,20(28),21,23,26-tetradecaen-15-one?
(8Z,21Z)-14-hydroxyheptacyclo[21.2.2.24,7.210,13.217,20.02,16.03,14]tritriaconta-1(25),4(33),5,7(32),8,10(31),11,13(30),17(29),18,20(28),21,23,26-tetradecaen-15-one has a molecular weight of 452.55 g/mol, XLogP of 6.78, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z,21Z)-14-hydroxyheptacyclo[21.2.2.24,7.210,13.217,20.02,16.03,14]tritriaconta-1(25),4(33),5,7(32),8,10(31),11,13(30),17(29),18,20(28),21,23,26-tetradecaen-15-one is sourced from PubChem (CID 10575633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).