(1S,12R,13S,16R)-7-hydroxy-12-methoxy-15,15-dimethyl-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-9,18-dione

C24H26O6 — CID 118707563

IUPAC(1S,12R,13S,16R)-7-hydroxy-12-methoxy-15,15-dimethyl-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-9,18-dione
SMILESCO[C@]12C=C3C(=O)c4c(O)cccc4O[C@@]34C[C@@H]1C(C)(C)O[C@]2(CC=C(C)C)C4=O
InChIInChI=1S/C24H26O6/c1-13(2)9-10-23-20(27)22-12-17(21(3,4)30-23)24(23,28-5)11-14(22)19(26)18-15(25)7-6-8-16(18)29-22/h6-9,11,17,25H,10,12H2,1-5H3/t17-,22+,23-,24-/m1/s1
InChIKeyAVKWWEJYPMZXJR-TXCSNJEZSA-N
MW410.47 g/mol
LogP3.52
Rot. Bonds3

About (1S,12R,13S,16R)-7-hydroxy-12-methoxy-15,15-dimethyl-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-9,18-dione

(1S,12R,13S,16R)-7-hydroxy-12-methoxy-15,15-dimethyl-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-9,18-dione (PubChem CID 118707563) has the molecular formula C24H26O6 and a molecular weight of 410.47 g/mol. Its IUPAC name is (1S,12R,13S,16R)-7-hydroxy-12-methoxy-15,15-dimethyl-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-9,18-dione.

Molecular Properties

Compound Name(1S,12R,13S,16R)-7-hydroxy-12-methoxy-15,15-dimethyl-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-9,18-dione
PubChem CID118707563
Molecular FormulaC24H26O6
Molecular Weight410.47 g/mol
Exact Mass410.17
IUPAC Name(1S,12R,13S,16R)-7-hydroxy-12-methoxy-15,15-dimethyl-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-9,18-dione
SMILESCO[C@]12C=C3C(=O)c4c(O)cccc4O[C@@]34C[C@@H]1C(C)(C)O[C@]2(CC=C(C)C)C4=O
InChIInChI=1S/C24H26O6/c1-13(2)9-10-23-20(27)22-12-17(21(3,4)30-23)24(23,28-5)11-14(22)19(26)18-15(25)7-6-8-16(18)29-22/h6-9,11,17,25H,10,12H2,1-5H3/t17-,22+,23-,24-/m1/s1
InChIKeyAVKWWEJYPMZXJR-TXCSNJEZSA-N
XLogP3.52
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,12R,13S,16R)-7-hydroxy-12-methoxy-15,15-dimethyl-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-9,18-dione with MolForge

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Related Compounds

8-hydroxy-13-methoxy-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
CID 73019072
(Z)-4-[(1S,2S,13S,15R)-8-hydroxy-17,17-dimethyl-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enal
CID 118737825
(1S,7S,16S,18S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-16-methoxy-20,20-dimethyl-18-(3-methylbut-2-enyl)-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraene-13,17-dione
CID 101440314
(1S,2R,7S,16S,18S)-11-hydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10,18-bis(3-methylbut-2-enyl)-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraene-13,17-dione
CID 162996712
(1S,2R,7R,16S,18S)-11-hydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10,18-bis(3-methylbut-2-enyl)-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraene-13,17-dione
CID 162996714
2-[[17,17-dimethyl-15-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraen-8-yl]oxy]acetic acid
CID 155516833
(1S,2S,9R)-9-methoxy-13,13-dimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradeca-5,7-diene-4,10-dione
CID 102303092
(1S,2S,13R,15R,18R)-18-[(dipropylamino)methyl]-8-hydroxy-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
CID 71545376
[(Z)-4-[(1S,2S,13S,15R)-8-hydroxy-17,17-dimethyl-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enyl] 2-(4-methylpiperazin-1-yl)acetate
CID 118737840
(1S,2S,13R,18R)-8-hydroxy-15-(3-methylbut-2-enyl)-18-(2-phenylethoxymethyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
CID 71718866
5-hydroxy-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione
CID 54580027
(1S,2S,9R,11S)-9-methoxy-4,4,13,13-tetramethyl-11-(3-methylbut-2-enyl)-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-en-10-one
CID 11382893

Frequently Asked Questions

What is the IUPAC name of (1S,12R,13S,16R)-7-hydroxy-12-methoxy-15,15-dimethyl-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-9,18-dione?
The IUPAC name of (1S,12R,13S,16R)-7-hydroxy-12-methoxy-15,15-dimethyl-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-9,18-dione (CID 118707563) is (1S,12R,13S,16R)-7-hydroxy-12-methoxy-15,15-dimethyl-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-9,18-dione.
What is the SMILES notation for (1S,12R,13S,16R)-7-hydroxy-12-methoxy-15,15-dimethyl-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-9,18-dione?
The canonical SMILES for (1S,12R,13S,16R)-7-hydroxy-12-methoxy-15,15-dimethyl-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-9,18-dione is CO[C@]12C=C3C(=O)c4c(O)cccc4O[C@@]34C[C@@H]1C(C)(C)O[C@]2(CC=C(C)C)C4=O.
What is the InChIKey of (1S,12R,13S,16R)-7-hydroxy-12-methoxy-15,15-dimethyl-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-9,18-dione?
The InChIKey is AVKWWEJYPMZXJR-TXCSNJEZSA-N. The full InChI is InChI=1S/C24H26O6/c1-13(2)9-10-23-20(27)22-12-17(21(3,4)30-23)24(23,28-5)11-14(22)19(26)18-15(25)7-6-8-16(18)29-22/h6-9,11,17,25H,10,12H2,1-5H3/t17-,22+,23-,24-/m1/s1.
What are the key properties of (1S,12R,13S,16R)-7-hydroxy-12-methoxy-15,15-dimethyl-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-9,18-dione?
(1S,12R,13S,16R)-7-hydroxy-12-methoxy-15,15-dimethyl-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-9,18-dione has a molecular weight of 410.47 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12R,13S,16R)-7-hydroxy-12-methoxy-15,15-dimethyl-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-9,18-dione is sourced from PubChem (CID 118707563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).