(1S,8S,9R,16R,17R,18R,21S,23R,26S,27S)-21,23-dimethyl-20,24-dioxaoctacyclo[14.11.0.02,7.08,26.09,18.010,15.017,27.018,26]heptacosa-2,4,6,10,12,14-hexaene-19,25-dione

C27H24O4 — CID 139042014

IUPAC(1S,8S,9R,16R,17R,18R,21S,23R,26S,27S)-21,23-dimethyl-20,24-dioxaoctacyclo[14.11.0.02,7.08,26.09,18.010,15.017,27.018,26]heptacosa-2,4,6,10,12,14-hexaene-19,25-dione
SMILESC[C@@H]1C[C@H](C)OC(=O)[C@]23[C@@H]4[C@@H]5c6ccccc6[C@H]2[C@H]2c6ccccc6[C@@H]5[C@@H]4[C@]23C(=O)O1
InChIInChI=1S/C27H24O4/c1-12-11-13(2)31-25(29)27-21-17-10-6-4-8-15(17)19-18-14-7-3-5-9-16(14)20(21)26(27,24(28)30-12)22(18)23(19)27/h3-10,12-13,18-23H,11H2,1-2H3/t12-,13+,18+,19-,20-,21+,22+,23-,26+,27-
InChIKeyHIDJEBDBGPEOLK-RZKQPOTJSA-N
MW412.49 g/mol
LogP4.26
Rot. Bonds

About (1S,8S,9R,16R,17R,18R,21S,23R,26S,27S)-21,23-dimethyl-20,24-dioxaoctacyclo[14.11.0.02,7.08,26.09,18.010,15.017,27.018,26]heptacosa-2,4,6,10,12,14-hexaene-19,25-dione

(1S,8S,9R,16R,17R,18R,21S,23R,26S,27S)-21,23-dimethyl-20,24-dioxaoctacyclo[14.11.0.02,7.08,26.09,18.010,15.017,27.018,26]heptacosa-2,4,6,10,12,14-hexaene-19,25-dione (PubChem CID 139042014) has the molecular formula C27H24O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is (1S,8S,9R,16R,17R,18R,21S,23R,26S,27S)-21,23-dimethyl-20,24-dioxaoctacyclo[14.11.0.02,7.08,26.09,18.010,15.017,27.018,26]heptacosa-2,4,6,10,12,14-hexaene-19,25-dione.

Molecular Properties

Compound Name(1S,8S,9R,16R,17R,18R,21S,23R,26S,27S)-21,23-dimethyl-20,24-dioxaoctacyclo[14.11.0.02,7.08,26.09,18.010,15.017,27.018,26]heptacosa-2,4,6,10,12,14-hexaene-19,25-dione
PubChem CID139042014
Molecular FormulaC27H24O4
Molecular Weight412.49 g/mol
Exact Mass412.17
IUPAC Name(1S,8S,9R,16R,17R,18R,21S,23R,26S,27S)-21,23-dimethyl-20,24-dioxaoctacyclo[14.11.0.02,7.08,26.09,18.010,15.017,27.018,26]heptacosa-2,4,6,10,12,14-hexaene-19,25-dione
SMILESC[C@@H]1C[C@H](C)OC(=O)[C@]23[C@@H]4[C@@H]5c6ccccc6[C@H]2[C@H]2c6ccccc6[C@@H]5[C@@H]4[C@]23C(=O)O1
InChIInChI=1S/C27H24O4/c1-12-11-13(2)31-25(29)27-21-17-10-6-4-8-15(17)19-18-14-7-3-5-9-16(14)20(21)26(27,24(28)30-12)22(18)23(19)27/h3-10,12-13,18-23H,11H2,1-2H3/t12-,13+,18+,19-,20-,21+,22+,23-,26+,27-
InChIKeyHIDJEBDBGPEOLK-RZKQPOTJSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,8S,9R,16R,17R,18R,21S,23R,26S,27S)-21,23-dimethyl-20,24-dioxaoctacyclo[14.11.0.02,7.08,26.09,18.010,15.017,27.018,26]heptacosa-2,4,6,10,12,14-hexaene-19,25-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8S,9R,16R,17R,18R,21S,23R,26S,27S)-21,23-dimethyl-20,24-dioxaoctacyclo[14.11.0.02,7.08,26.09,18.010,15.017,27.018,26]heptacosa-2,4,6,10,12,14-hexaene-19,25-dione?
The IUPAC name of (1S,8S,9R,16R,17R,18R,21S,23R,26S,27S)-21,23-dimethyl-20,24-dioxaoctacyclo[14.11.0.02,7.08,26.09,18.010,15.017,27.018,26]heptacosa-2,4,6,10,12,14-hexaene-19,25-dione (CID 139042014) is (1S,8S,9R,16R,17R,18R,21S,23R,26S,27S)-21,23-dimethyl-20,24-dioxaoctacyclo[14.11.0.02,7.08,26.09,18.010,15.017,27.018,26]heptacosa-2,4,6,10,12,14-hexaene-19,25-dione.
What is the SMILES notation for (1S,8S,9R,16R,17R,18R,21S,23R,26S,27S)-21,23-dimethyl-20,24-dioxaoctacyclo[14.11.0.02,7.08,26.09,18.010,15.017,27.018,26]heptacosa-2,4,6,10,12,14-hexaene-19,25-dione?
The canonical SMILES for (1S,8S,9R,16R,17R,18R,21S,23R,26S,27S)-21,23-dimethyl-20,24-dioxaoctacyclo[14.11.0.02,7.08,26.09,18.010,15.017,27.018,26]heptacosa-2,4,6,10,12,14-hexaene-19,25-dione is C[C@@H]1C[C@H](C)OC(=O)[C@]23[C@@H]4[C@@H]5c6ccccc6[C@H]2[C@H]2c6ccccc6[C@@H]5[C@@H]4[C@]23C(=O)O1.
What is the InChIKey of (1S,8S,9R,16R,17R,18R,21S,23R,26S,27S)-21,23-dimethyl-20,24-dioxaoctacyclo[14.11.0.02,7.08,26.09,18.010,15.017,27.018,26]heptacosa-2,4,6,10,12,14-hexaene-19,25-dione?
The InChIKey is HIDJEBDBGPEOLK-RZKQPOTJSA-N. The full InChI is InChI=1S/C27H24O4/c1-12-11-13(2)31-25(29)27-21-17-10-6-4-8-15(17)19-18-14-7-3-5-9-16(14)20(21)26(27,24(28)30-12)22(18)23(19)27/h3-10,12-13,18-23H,11H2,1-2H3/t12-,13+,18+,19-,20-,21+,22+,23-,26+,27-.
What are the key properties of (1S,8S,9R,16R,17R,18R,21S,23R,26S,27S)-21,23-dimethyl-20,24-dioxaoctacyclo[14.11.0.02,7.08,26.09,18.010,15.017,27.018,26]heptacosa-2,4,6,10,12,14-hexaene-19,25-dione?
(1S,8S,9R,16R,17R,18R,21S,23R,26S,27S)-21,23-dimethyl-20,24-dioxaoctacyclo[14.11.0.02,7.08,26.09,18.010,15.017,27.018,26]heptacosa-2,4,6,10,12,14-hexaene-19,25-dione has a molecular weight of 412.49 g/mol, XLogP of 4.26, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,9R,16R,17R,18R,21S,23R,26S,27S)-21,23-dimethyl-20,24-dioxaoctacyclo[14.11.0.02,7.08,26.09,18.010,15.017,27.018,26]heptacosa-2,4,6,10,12,14-hexaene-19,25-dione is sourced from PubChem (CID 139042014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).