[5-hydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-13-yl]methyl acetate

C28H36O8 — CID 162899630

IUPAC[5-hydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-13-yl]methyl acetate
SMILESCC(=O)OCC12C3CC4CC1(CCC1C2CCC2(C)C(c5ccc(=O)oc5)CCC12O)OC(C)(O4)O3
InChIInChI=1S/C28H36O8/c1-16(29)33-15-27-20-6-9-24(2)19(17-4-5-23(30)32-14-17)8-11-28(24,31)21(20)7-10-26(27)13-18-12-22(27)35-25(3,34-18)36-26/h4-5,14,18-22,31H,6-13,15H2,1-3H3
InChIKeyRRDZJCCZVWCHID-UHFFFAOYSA-N
MW500.59 g/mol
LogP3.64
Rot. Bonds3

About [5-hydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-13-yl]methyl acetate

[5-hydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-13-yl]methyl acetate (PubChem CID 162899630) has the molecular formula C28H36O8 and a molecular weight of 500.59 g/mol. Its IUPAC name is [5-hydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-13-yl]methyl acetate.

Molecular Properties

Compound Name[5-hydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-13-yl]methyl acetate
PubChem CID162899630
Molecular FormulaC28H36O8
Molecular Weight500.59 g/mol
Exact Mass500.24
IUPAC Name[5-hydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-13-yl]methyl acetate
SMILESCC(=O)OCC12C3CC4CC1(CCC1C2CCC2(C)C(c5ccc(=O)oc5)CCC12O)OC(C)(O4)O3
InChIInChI=1S/C28H36O8/c1-16(29)33-15-27-20-6-9-24(2)19(17-4-5-23(30)32-14-17)8-11-28(24,31)21(20)7-10-26(27)13-18-12-22(27)35-25(3,34-18)36-26/h4-5,14,18-22,31H,6-13,15H2,1-3H3
InChIKeyRRDZJCCZVWCHID-UHFFFAOYSA-N
XLogP3.64
TPSA104.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [5-hydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-13-yl]methyl acetate with MolForge

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Related Compounds

5-(5-hydroxy-9,13,16-trimethyl-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-8-yl)pyran-2-one
CID 4281913
(1S,4S,5S,8R,9R,12R,13R,14R,16R,18S)-5-hydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde
CID 162930230
5-[5,11-dihydroxy-13-(hydroxymethyl)-9,16-dimethyl-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-8-yl]pyran-2-one
CID 162939550
(1S,4R,5S,8S,9R,11R,12S,13R,14R,16S,18S)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde
CID 157396986
(1S,4S,5S,8R,9R,12R,13R,14R,16R,18S)-5-hydroxy-9-methyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde
CID 163093312
[(3S,5S,8R,9S,10R,13R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10182028
5-[(3S,5S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 10120
5-[(5S,10R,13R,14S)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 146158965
5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one;hydrate
CID 139053380
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] carbamate
CID 141476515
[5-acetyloxy-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 3905012
5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-amino-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 90009823

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-13-yl]methyl acetate?
The IUPAC name of [5-hydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-13-yl]methyl acetate (CID 162899630) is [5-hydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-13-yl]methyl acetate.
What is the SMILES notation for [5-hydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-13-yl]methyl acetate?
The canonical SMILES for [5-hydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-13-yl]methyl acetate is CC(=O)OCC12C3CC4CC1(CCC1C2CCC2(C)C(c5ccc(=O)oc5)CCC12O)OC(C)(O4)O3.
What is the InChIKey of [5-hydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-13-yl]methyl acetate?
The InChIKey is RRDZJCCZVWCHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O8/c1-16(29)33-15-27-20-6-9-24(2)19(17-4-5-23(30)32-14-17)8-11-28(24,31)21(20)7-10-26(27)13-18-12-22(27)35-25(3,34-18)36-26/h4-5,14,18-22,31H,6-13,15H2,1-3H3.
What are the key properties of [5-hydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-13-yl]methyl acetate?
[5-hydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-13-yl]methyl acetate has a molecular weight of 500.59 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-13-yl]methyl acetate is sourced from PubChem (CID 162899630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).