[8,12,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate

C23H36O7 — CID 162991717

IUPAC[8,12,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CCC2(C)C(=CCC3(O)C2CC(O)C2(C)C(O)(C(C)O)CCC32O)C1
InChIInChI=1S/C23H36O7/c1-13(24)21(27)9-10-23(29)20(21,4)18(26)12-17-19(3)7-6-16(30-14(2)25)11-15(19)5-8-22(17,23)28/h5,13,16-18,24,26-29H,6-12H2,1-4H3
InChIKeyJLXMRUGZMLTQJG-UHFFFAOYSA-N
MW424.53 g/mol
LogP1.19
Rot. Bonds2

About [8,12,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate

[8,12,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 162991717) has the molecular formula C23H36O7 and a molecular weight of 424.53 g/mol. Its IUPAC name is [8,12,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[8,12,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID162991717
Molecular FormulaC23H36O7
Molecular Weight424.53 g/mol
Exact Mass424.25
IUPAC Name[8,12,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CCC2(C)C(=CCC3(O)C2CC(O)C2(C)C(O)(C(C)O)CCC32O)C1
InChIInChI=1S/C23H36O7/c1-13(24)21(27)9-10-23(29)20(21,4)18(26)12-17-19(3)7-6-16(30-14(2)25)11-15(19)5-8-22(17,23)28/h5,13,16-18,24,26-29H,6-12H2,1-4H3
InChIKeyJLXMRUGZMLTQJG-UHFFFAOYSA-N
XLogP1.19
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 51.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [8,12,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[8,12,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] 4-bromobenzoate
CID 5260006
[3,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate
CID 162999380
17-(1-hydroxyethyl)-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol
CID 74338153
(3S,8S,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol
CID 12000374
(3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4R,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol
CID 102446077
[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] acetate
CID 44566881
(3S,8S,9R,10R,12R,13R,14S,17S)-3-[(1R,3S,4R,5S)-4-[(1R,3S,4R,5S)-4-[(1R,2S,3S,4R,5S)-2,4-dihydroxy-3-methoxy-5-methylcyclohexyl]oxy-3-methoxy-5-methylcyclohexyl]oxy-3-methoxy-5-methylcyclohexyl]oxy-10,13-dimethyl-17-[1-(3-methylbutoxy)ethyl]-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol
CID 10653298
[17-(1-acetyloxyethyl)-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbutanoate
CID 162946258
1-[3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,12,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl 2-methylbut-2-enoate
CID 73006153
(3S,8S,9R,10R,11S,12S,13R,14R,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-3,8,11,12,14,17-hexol
CID 162940540
[(3S,8S,9R,10R,13R,14R,17S)-17-(1-acetyloxyethyl)-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
CID 10007849
[(3R,8R,9R,10R,12R,13S,14S,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate
CID 163002473

Frequently Asked Questions

What is the IUPAC name of [8,12,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [8,12,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 162991717) is [8,12,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [8,12,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [8,12,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1CCC2(C)C(=CCC3(O)C2CC(O)C2(C)C(O)(C(C)O)CCC32O)C1.
What is the InChIKey of [8,12,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is JLXMRUGZMLTQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O7/c1-13(24)21(27)9-10-23(29)20(21,4)18(26)12-17-19(3)7-6-16(30-14(2)25)11-15(19)5-8-22(17,23)28/h5,13,16-18,24,26-29H,6-12H2,1-4H3.
What are the key properties of [8,12,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
[8,12,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 424.53 g/mol, XLogP of 1.19, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8,12,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 162991717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).