(1R,2S,3R,4R,5R,6S,7S,10R,11R,12S,13S,14S,15R,16S)-3,14-dimethylnonacyclo[14.6.1.15,12.17,10.02,15.03,14.04,13.06,11.017,22]pentacosa-8,17,19,21-tetraen-25-one

C27H28O — CID 10619052

IUPAC(1R,2S,3R,4R,5R,6S,7S,10R,11R,12S,13S,14S,15R,16S)-3,14-dimethylnonacyclo[14.6.1.15,12.17,10.02,15.03,14.04,13.06,11.017,22]pentacosa-8,17,19,21-tetraen-25-one
SMILESC[C@@]12[C@H]3[C@H]4C[C@H]([C@H]5[C@@H]4[C@H]4C=C[C@@H]5C4=O)[C@H]3[C@]1(C)[C@@H]1[C@H]2[C@@H]2C[C@H]1c1ccccc12
InChIInChI=1S/C27H28O/c1-26-21-15-9-16(12-6-4-3-5-11(12)15)22(21)27(26,2)24-18-10-17(23(24)26)19-13-7-8-14(20(18)19)25(13)28/h3-8,13-24H,9-10H2,1-2H3/t13-,14+,15-,16+,17+,18-,19-,20+,21-,22+,23+,24-,26-,27+
InChIKeyKRHDLMHIYPNPJA-RPEOQCNKSA-N
MW368.52 g/mol
LogP5.04
Rot. Bonds

About (1R,2S,3R,4R,5R,6S,7S,10R,11R,12S,13S,14S,15R,16S)-3,14-dimethylnonacyclo[14.6.1.15,12.17,10.02,15.03,14.04,13.06,11.017,22]pentacosa-8,17,19,21-tetraen-25-one

(1R,2S,3R,4R,5R,6S,7S,10R,11R,12S,13S,14S,15R,16S)-3,14-dimethylnonacyclo[14.6.1.15,12.17,10.02,15.03,14.04,13.06,11.017,22]pentacosa-8,17,19,21-tetraen-25-one (PubChem CID 10619052) has the molecular formula C27H28O and a molecular weight of 368.52 g/mol. Its IUPAC name is (1R,2S,3R,4R,5R,6S,7S,10R,11R,12S,13S,14S,15R,16S)-3,14-dimethylnonacyclo[14.6.1.15,12.17,10.02,15.03,14.04,13.06,11.017,22]pentacosa-8,17,19,21-tetraen-25-one.

Molecular Properties

Compound Name(1R,2S,3R,4R,5R,6S,7S,10R,11R,12S,13S,14S,15R,16S)-3,14-dimethylnonacyclo[14.6.1.15,12.17,10.02,15.03,14.04,13.06,11.017,22]pentacosa-8,17,19,21-tetraen-25-one
PubChem CID10619052
Molecular FormulaC27H28O
Molecular Weight368.52 g/mol
Exact Mass368.21
IUPAC Name(1R,2S,3R,4R,5R,6S,7S,10R,11R,12S,13S,14S,15R,16S)-3,14-dimethylnonacyclo[14.6.1.15,12.17,10.02,15.03,14.04,13.06,11.017,22]pentacosa-8,17,19,21-tetraen-25-one
SMILESC[C@@]12[C@H]3[C@H]4C[C@H]([C@H]5[C@@H]4[C@H]4C=C[C@@H]5C4=O)[C@H]3[C@]1(C)[C@@H]1[C@H]2[C@@H]2C[C@H]1c1ccccc12
InChIInChI=1S/C27H28O/c1-26-21-15-9-16(12-6-4-3-5-11(12)15)22(21)27(26,2)24-18-10-17(23(24)26)19-13-7-8-14(20(18)19)25(13)28/h3-8,13-24H,9-10H2,1-2H3/t13-,14+,15-,16+,17+,18-,19-,20+,21-,22+,23+,24-,26-,27+
InChIKeyKRHDLMHIYPNPJA-RPEOQCNKSA-N
XLogP5.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cycloheptane_1', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,3R,4R,5R,6S,7S,10R,11R,12S,13S,14S,15R,16S)-3,14-dimethylnonacyclo[14.6.1.15,12.17,10.02,15.03,14.04,13.06,11.017,22]pentacosa-8,17,19,21-tetraen-25-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,5R,6S,7S,10R,11R,12S,13S,14S,15R,16S)-3,14-dimethylnonacyclo[14.6.1.15,12.17,10.02,15.03,14.04,13.06,11.017,22]pentacosa-8,17,19,21-tetraen-25-one?
The IUPAC name of (1R,2S,3R,4R,5R,6S,7S,10R,11R,12S,13S,14S,15R,16S)-3,14-dimethylnonacyclo[14.6.1.15,12.17,10.02,15.03,14.04,13.06,11.017,22]pentacosa-8,17,19,21-tetraen-25-one (CID 10619052) is (1R,2S,3R,4R,5R,6S,7S,10R,11R,12S,13S,14S,15R,16S)-3,14-dimethylnonacyclo[14.6.1.15,12.17,10.02,15.03,14.04,13.06,11.017,22]pentacosa-8,17,19,21-tetraen-25-one.
What is the SMILES notation for (1R,2S,3R,4R,5R,6S,7S,10R,11R,12S,13S,14S,15R,16S)-3,14-dimethylnonacyclo[14.6.1.15,12.17,10.02,15.03,14.04,13.06,11.017,22]pentacosa-8,17,19,21-tetraen-25-one?
The canonical SMILES for (1R,2S,3R,4R,5R,6S,7S,10R,11R,12S,13S,14S,15R,16S)-3,14-dimethylnonacyclo[14.6.1.15,12.17,10.02,15.03,14.04,13.06,11.017,22]pentacosa-8,17,19,21-tetraen-25-one is C[C@@]12[C@H]3[C@H]4C[C@H]([C@H]5[C@@H]4[C@H]4C=C[C@@H]5C4=O)[C@H]3[C@]1(C)[C@@H]1[C@H]2[C@@H]2C[C@H]1c1ccccc12.
What is the InChIKey of (1R,2S,3R,4R,5R,6S,7S,10R,11R,12S,13S,14S,15R,16S)-3,14-dimethylnonacyclo[14.6.1.15,12.17,10.02,15.03,14.04,13.06,11.017,22]pentacosa-8,17,19,21-tetraen-25-one?
The InChIKey is KRHDLMHIYPNPJA-RPEOQCNKSA-N. The full InChI is InChI=1S/C27H28O/c1-26-21-15-9-16(12-6-4-3-5-11(12)15)22(21)27(26,2)24-18-10-17(23(24)26)19-13-7-8-14(20(18)19)25(13)28/h3-8,13-24H,9-10H2,1-2H3/t13-,14+,15-,16+,17+,18-,19-,20+,21-,22+,23+,24-,26-,27+.
What are the key properties of (1R,2S,3R,4R,5R,6S,7S,10R,11R,12S,13S,14S,15R,16S)-3,14-dimethylnonacyclo[14.6.1.15,12.17,10.02,15.03,14.04,13.06,11.017,22]pentacosa-8,17,19,21-tetraen-25-one?
(1R,2S,3R,4R,5R,6S,7S,10R,11R,12S,13S,14S,15R,16S)-3,14-dimethylnonacyclo[14.6.1.15,12.17,10.02,15.03,14.04,13.06,11.017,22]pentacosa-8,17,19,21-tetraen-25-one has a molecular weight of 368.52 g/mol, XLogP of 5.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,5R,6S,7S,10R,11R,12S,13S,14S,15R,16S)-3,14-dimethylnonacyclo[14.6.1.15,12.17,10.02,15.03,14.04,13.06,11.017,22]pentacosa-8,17,19,21-tetraen-25-one is sourced from PubChem (CID 10619052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).