(13,16-dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl) acetate

C28H40O7 — CID 162912966

IUPAC(13,16-dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl) acetate
SMILESCC(=O)OC1CC(O)C2(C)C(CCC3(C)C4Cc5c(oc(C)cc5=O)OC4(C)CC(O)C32)C1(C)C
InChIInChI=1S/C28H40O7/c1-14-10-17(30)16-11-20-26(5)9-8-19-25(3,4)22(34-15(2)29)12-21(32)28(19,7)23(26)18(31)13-27(20,6)35-24(16)33-14/h10,18-23,31-32H,8-9,11-13H2,1-7H3
InChIKeyJAIMGPMKHPKLLV-UHFFFAOYSA-N
MW488.62 g/mol
LogP3.78
Rot. Bonds1

About (13,16-dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl) acetate

(13,16-dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl) acetate (PubChem CID 162912966) has the molecular formula C28H40O7 and a molecular weight of 488.62 g/mol. Its IUPAC name is (13,16-dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl) acetate.

Molecular Properties

Compound Name(13,16-dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl) acetate
PubChem CID162912966
Molecular FormulaC28H40O7
Molecular Weight488.62 g/mol
Exact Mass488.28
IUPAC Name(13,16-dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl) acetate
SMILESCC(=O)OC1CC(O)C2(C)C(CCC3(C)C4Cc5c(oc(C)cc5=O)OC4(C)CC(O)C32)C1(C)C
InChIInChI=1S/C28H40O7/c1-14-10-17(30)16-11-20-26(5)9-8-19-25(3,4)22(34-15(2)29)12-21(32)28(19,7)23(26)18(31)13-27(20,6)35-24(16)33-14/h10,18-23,31-32H,8-9,11-13H2,1-7H3
InChIKeyJAIMGPMKHPKLLV-UHFFFAOYSA-N
XLogP3.78
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (13,16-dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl) acetate with MolForge

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Related Compounds

[(1R,2S,11S,13S,14S,15S,16R,18S,20S)-13,16-dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate
CID 139587903
[(1R,2S,11S,14R,15R,17S,18R,20R)-18-acetyloxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-17-yl] acetate
CID 72547444
[(1R,3S,4aR,6aR,6bS,8aR,12aR,14R,14aR,14bS)-1,14-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 162989001
[(3S,4aR,6aR,8S,10R,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-8-yl] acetate
CID 14262709
[(1S,2S,5S,6S,7R,10R)-2,6,10,13,14-pentamethyl-6-(4-methylpent-3-enyl)-16-oxo-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] acetate
CID 102261406
[(1R,3R,5S,8R,9S,10R,12R,13R,14R,17S)-1,12-dihydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11752980
[(1S,11R,20R)-6-acetyloxy-1,8,11,15,19,19-hexamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-18-yl] acetate
CID 163193051
[(1R,2R,11R,14R,15R,18S,20R)-6-acetyloxy-1,8,11,15,19,19-hexamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-18-yl] acetate
CID 162897994
(3,8,11,15-tetrahydroxy-5,5,9-trimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 14414560
[(1R,3R,4aS,6aR,6bS,8aR,11R,12S,12aS,14R,14aS,14bS)-1,14-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 10767724
[(2S,4aR,8R,8aS)-8-[(4-methoxy-6-methyl-2-oxopyran-3-yl)methyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate
CID 163016078
[(3R,4aR,6aR,8S,10R,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-2,5-dioxo-6,6a,8,9,10,10b-hexahydro-1H-benzo[f]chromen-8-yl] acetate
CID 14262739

Frequently Asked Questions

What is the IUPAC name of (13,16-dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl) acetate?
The IUPAC name of (13,16-dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl) acetate (CID 162912966) is (13,16-dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl) acetate.
What is the SMILES notation for (13,16-dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl) acetate?
The canonical SMILES for (13,16-dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl) acetate is CC(=O)OC1CC(O)C2(C)C(CCC3(C)C4Cc5c(oc(C)cc5=O)OC4(C)CC(O)C32)C1(C)C.
What is the InChIKey of (13,16-dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl) acetate?
The InChIKey is JAIMGPMKHPKLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O7/c1-14-10-17(30)16-11-20-26(5)9-8-19-25(3,4)22(34-15(2)29)12-21(32)28(19,7)23(26)18(31)13-27(20,6)35-24(16)33-14/h10,18-23,31-32H,8-9,11-13H2,1-7H3.
What are the key properties of (13,16-dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl) acetate?
(13,16-dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl) acetate has a molecular weight of 488.62 g/mol, XLogP of 3.78, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (13,16-dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl) acetate is sourced from PubChem (CID 162912966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).