(1S,14R)-hexacyclo[12.11.0.02,11.03,8.016,25.017,22]pentacosa-2(11),3,5,7,9,12,16(25),17,19,21,23-undecaen-15-one

C25H16O — CID 102130163

IUPAC(1S,14R)-hexacyclo[12.11.0.02,11.03,8.016,25.017,22]pentacosa-2(11),3,5,7,9,12,16(25),17,19,21,23-undecaen-15-one
SMILESO=C1c2c(ccc3ccccc23)[C@H]2c3c(ccc4ccccc34)C=C[C@@H]12
InChIInChI=1S/C25H16O/c26-25-21-14-12-17-10-9-15-5-1-3-7-18(15)22(17)23(21)20-13-11-16-6-2-4-8-19(16)24(20)25/h1-14,21,23H/t21-,23-/m1/s1
InChIKeyLSDPOGZOEASSNR-FYYLOGMGSA-N
MW332.40 g/mol
LogP5.96
Rot. Bonds

About (1S,14R)-hexacyclo[12.11.0.02,11.03,8.016,25.017,22]pentacosa-2(11),3,5,7,9,12,16(25),17,19,21,23-undecaen-15-one

(1S,14R)-hexacyclo[12.11.0.02,11.03,8.016,25.017,22]pentacosa-2(11),3,5,7,9,12,16(25),17,19,21,23-undecaen-15-one (PubChem CID 102130163) has the molecular formula C25H16O and a molecular weight of 332.40 g/mol. Its IUPAC name is (1S,14R)-hexacyclo[12.11.0.02,11.03,8.016,25.017,22]pentacosa-2(11),3,5,7,9,12,16(25),17,19,21,23-undecaen-15-one.

Molecular Properties

Compound Name(1S,14R)-hexacyclo[12.11.0.02,11.03,8.016,25.017,22]pentacosa-2(11),3,5,7,9,12,16(25),17,19,21,23-undecaen-15-one
PubChem CID102130163
Molecular FormulaC25H16O
Molecular Weight332.40 g/mol
Exact Mass332.12
IUPAC Name(1S,14R)-hexacyclo[12.11.0.02,11.03,8.016,25.017,22]pentacosa-2(11),3,5,7,9,12,16(25),17,19,21,23-undecaen-15-one
SMILESO=C1c2c(ccc3ccccc23)[C@H]2c3c(ccc4ccccc34)C=C[C@@H]12
InChIInChI=1S/C25H16O/c26-25-21-14-12-17-10-9-15-5-1-3-7-18(15)22(17)23(21)20-13-11-16-6-2-4-8-19(16)24(20)25/h1-14,21,23H/t21-,23-/m1/s1
InChIKeyLSDPOGZOEASSNR-FYYLOGMGSA-N
XLogP5.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.40
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,14R)-hexacyclo[12.11.0.02,11.03,8.016,25.017,22]pentacosa-2(11),3,5,7,9,12,16(25),17,19,21,23-undecaen-15-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,14R)-hexacyclo[12.11.0.02,11.03,8.016,25.017,22]pentacosa-2(11),3,5,7,9,12,16(25),17,19,21,23-undecaen-15-one?
The IUPAC name of (1S,14R)-hexacyclo[12.11.0.02,11.03,8.016,25.017,22]pentacosa-2(11),3,5,7,9,12,16(25),17,19,21,23-undecaen-15-one (CID 102130163) is (1S,14R)-hexacyclo[12.11.0.02,11.03,8.016,25.017,22]pentacosa-2(11),3,5,7,9,12,16(25),17,19,21,23-undecaen-15-one.
What is the SMILES notation for (1S,14R)-hexacyclo[12.11.0.02,11.03,8.016,25.017,22]pentacosa-2(11),3,5,7,9,12,16(25),17,19,21,23-undecaen-15-one?
The canonical SMILES for (1S,14R)-hexacyclo[12.11.0.02,11.03,8.016,25.017,22]pentacosa-2(11),3,5,7,9,12,16(25),17,19,21,23-undecaen-15-one is O=C1c2c(ccc3ccccc23)[C@H]2c3c(ccc4ccccc34)C=C[C@@H]12.
What is the InChIKey of (1S,14R)-hexacyclo[12.11.0.02,11.03,8.016,25.017,22]pentacosa-2(11),3,5,7,9,12,16(25),17,19,21,23-undecaen-15-one?
The InChIKey is LSDPOGZOEASSNR-FYYLOGMGSA-N. The full InChI is InChI=1S/C25H16O/c26-25-21-14-12-17-10-9-15-5-1-3-7-18(15)22(17)23(21)20-13-11-16-6-2-4-8-19(16)24(20)25/h1-14,21,23H/t21-,23-/m1/s1.
What are the key properties of (1S,14R)-hexacyclo[12.11.0.02,11.03,8.016,25.017,22]pentacosa-2(11),3,5,7,9,12,16(25),17,19,21,23-undecaen-15-one?
(1S,14R)-hexacyclo[12.11.0.02,11.03,8.016,25.017,22]pentacosa-2(11),3,5,7,9,12,16(25),17,19,21,23-undecaen-15-one has a molecular weight of 332.40 g/mol, XLogP of 5.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14R)-hexacyclo[12.11.0.02,11.03,8.016,25.017,22]pentacosa-2(11),3,5,7,9,12,16(25),17,19,21,23-undecaen-15-one is sourced from PubChem (CID 102130163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).