(1S,4R,5S,17R,19S,22S,23S)-19-hydroxy-1,8-dimethoxy-4,14,17,22-tetramethyl-11,16,20,24,25-pentaoxaheptacyclo[20.2.1.04,23.05,17.07,15.09,13.019,23]pentacosa-7(15),8,13-trien-10-one

C26H32O9 — CID 124871250

IUPAC(1S,4R,5S,17R,19S,22S,23S)-19-hydroxy-1,8-dimethoxy-4,14,17,22-tetramethyl-11,16,20,24,25-pentaoxaheptacyclo[20.2.1.04,23.05,17.07,15.09,13.019,23]pentacosa-7(15),8,13-trien-10-one
SMILESCOc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@]3(O)OC[C@]4(C)O[C@@]5(OC)CC[C@](C)([C@@H]1C2)[C@]43O5
InChIInChI=1S/C26H32O9/c1-13-15-10-31-20(27)17(15)19(29-5)14-9-16-21(2)7-8-25(30-6)34-23(4)12-32-24(28,26(21,23)35-25)11-22(16,3)33-18(13)14/h16,28H,7-12H2,1-6H3/t16-,21+,22+,23-,24-,25-,26-/m0/s1
InChIKeyUEVWVMGTABEFID-ZXDSZTQQSA-N
MW488.53 g/mol
LogP2.75
Rot. Bonds2

About (1S,4R,5S,17R,19S,22S,23S)-19-hydroxy-1,8-dimethoxy-4,14,17,22-tetramethyl-11,16,20,24,25-pentaoxaheptacyclo[20.2.1.04,23.05,17.07,15.09,13.019,23]pentacosa-7(15),8,13-trien-10-one

(1S,4R,5S,17R,19S,22S,23S)-19-hydroxy-1,8-dimethoxy-4,14,17,22-tetramethyl-11,16,20,24,25-pentaoxaheptacyclo[20.2.1.04,23.05,17.07,15.09,13.019,23]pentacosa-7(15),8,13-trien-10-one (PubChem CID 124871250) has the molecular formula C26H32O9 and a molecular weight of 488.53 g/mol. Its IUPAC name is (1S,4R,5S,17R,19S,22S,23S)-19-hydroxy-1,8-dimethoxy-4,14,17,22-tetramethyl-11,16,20,24,25-pentaoxaheptacyclo[20.2.1.04,23.05,17.07,15.09,13.019,23]pentacosa-7(15),8,13-trien-10-one.

Molecular Properties

Compound Name(1S,4R,5S,17R,19S,22S,23S)-19-hydroxy-1,8-dimethoxy-4,14,17,22-tetramethyl-11,16,20,24,25-pentaoxaheptacyclo[20.2.1.04,23.05,17.07,15.09,13.019,23]pentacosa-7(15),8,13-trien-10-one
PubChem CID124871250
Molecular FormulaC26H32O9
Molecular Weight488.53 g/mol
Exact Mass488.20
IUPAC Name(1S,4R,5S,17R,19S,22S,23S)-19-hydroxy-1,8-dimethoxy-4,14,17,22-tetramethyl-11,16,20,24,25-pentaoxaheptacyclo[20.2.1.04,23.05,17.07,15.09,13.019,23]pentacosa-7(15),8,13-trien-10-one
SMILESCOc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@]3(O)OC[C@]4(C)O[C@@]5(OC)CC[C@](C)([C@@H]1C2)[C@]43O5
InChIInChI=1S/C26H32O9/c1-13-15-10-31-20(27)17(15)19(29-5)14-9-16-21(2)7-8-25(30-6)34-23(4)12-32-24(28,26(21,23)35-25)11-22(16,3)33-18(13)14/h16,28H,7-12H2,1-6H3/t16-,21+,22+,23-,24-,25-,26-/m0/s1
InChIKeyUEVWVMGTABEFID-ZXDSZTQQSA-N
XLogP2.75
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1S,4R,5S,17R,19S,22S,23S)-19-hydroxy-1,8-dimethoxy-4,14,17,22-tetramethyl-11,16,20,24,25-pentaoxaheptacyclo[20.2.1.04,23.05,17.07,15.09,13.019,23]pentacosa-7(15),8,13-trien-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,17R,19S,22S,23S)-19-hydroxy-1,8-dimethoxy-4,14,17,22-tetramethyl-11,16,20,24,25-pentaoxaheptacyclo[20.2.1.04,23.05,17.07,15.09,13.019,23]pentacosa-7(15),8,13-trien-10-one?
The IUPAC name of (1S,4R,5S,17R,19S,22S,23S)-19-hydroxy-1,8-dimethoxy-4,14,17,22-tetramethyl-11,16,20,24,25-pentaoxaheptacyclo[20.2.1.04,23.05,17.07,15.09,13.019,23]pentacosa-7(15),8,13-trien-10-one (CID 124871250) is (1S,4R,5S,17R,19S,22S,23S)-19-hydroxy-1,8-dimethoxy-4,14,17,22-tetramethyl-11,16,20,24,25-pentaoxaheptacyclo[20.2.1.04,23.05,17.07,15.09,13.019,23]pentacosa-7(15),8,13-trien-10-one.
What is the SMILES notation for (1S,4R,5S,17R,19S,22S,23S)-19-hydroxy-1,8-dimethoxy-4,14,17,22-tetramethyl-11,16,20,24,25-pentaoxaheptacyclo[20.2.1.04,23.05,17.07,15.09,13.019,23]pentacosa-7(15),8,13-trien-10-one?
The canonical SMILES for (1S,4R,5S,17R,19S,22S,23S)-19-hydroxy-1,8-dimethoxy-4,14,17,22-tetramethyl-11,16,20,24,25-pentaoxaheptacyclo[20.2.1.04,23.05,17.07,15.09,13.019,23]pentacosa-7(15),8,13-trien-10-one is COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@]3(O)OC[C@]4(C)O[C@@]5(OC)CC[C@](C)([C@@H]1C2)[C@]43O5.
What is the InChIKey of (1S,4R,5S,17R,19S,22S,23S)-19-hydroxy-1,8-dimethoxy-4,14,17,22-tetramethyl-11,16,20,24,25-pentaoxaheptacyclo[20.2.1.04,23.05,17.07,15.09,13.019,23]pentacosa-7(15),8,13-trien-10-one?
The InChIKey is UEVWVMGTABEFID-ZXDSZTQQSA-N. The full InChI is InChI=1S/C26H32O9/c1-13-15-10-31-20(27)17(15)19(29-5)14-9-16-21(2)7-8-25(30-6)34-23(4)12-32-24(28,26(21,23)35-25)11-22(16,3)33-18(13)14/h16,28H,7-12H2,1-6H3/t16-,21+,22+,23-,24-,25-,26-/m0/s1.
What are the key properties of (1S,4R,5S,17R,19S,22S,23S)-19-hydroxy-1,8-dimethoxy-4,14,17,22-tetramethyl-11,16,20,24,25-pentaoxaheptacyclo[20.2.1.04,23.05,17.07,15.09,13.019,23]pentacosa-7(15),8,13-trien-10-one?
(1S,4R,5S,17R,19S,22S,23S)-19-hydroxy-1,8-dimethoxy-4,14,17,22-tetramethyl-11,16,20,24,25-pentaoxaheptacyclo[20.2.1.04,23.05,17.07,15.09,13.019,23]pentacosa-7(15),8,13-trien-10-one has a molecular weight of 488.53 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,17R,19S,22S,23S)-19-hydroxy-1,8-dimethoxy-4,14,17,22-tetramethyl-11,16,20,24,25-pentaoxaheptacyclo[20.2.1.04,23.05,17.07,15.09,13.019,23]pentacosa-7(15),8,13-trien-10-one is sourced from PubChem (CID 124871250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).