[(8R,9S,13S,14S,17S)-2,3-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] benzoate

C25H28O4 — CID 10249945

IUPAC[(8R,9S,13S,14S,17S)-2,3-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] benzoate
SMILESC[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)c1ccccc1
InChIInChI=1S/C25H28O4/c1-25-12-11-17-18(8-7-16-13-21(26)22(27)14-19(16)17)20(25)9-10-23(25)29-24(28)15-5-3-2-4-6-15/h2-6,13-14,17-18,20,23,26-27H,7-12H2,1H3/t17-,18+,20-,23-,25-/m0/s1
InChIKeyRSUCBVUJLUETFJ-SDSLYQAOSA-N
MW392.50 g/mol
LogP5.18
Rot. Bonds2

About [(8R,9S,13S,14S,17S)-2,3-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] benzoate

[(8R,9S,13S,14S,17S)-2,3-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] benzoate (PubChem CID 10249945) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17S)-2,3-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] benzoate.

Molecular Properties

Compound Name[(8R,9S,13S,14S,17S)-2,3-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] benzoate
PubChem CID10249945
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Name[(8R,9S,13S,14S,17S)-2,3-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] benzoate
SMILESC[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)c1ccccc1
InChIInChI=1S/C25H28O4/c1-25-12-11-17-18(8-7-16-13-21(26)22(27)14-19(16)17)20(25)9-10-23(25)29-24(28)15-5-3-2-4-6-15/h2-6,13-14,17-18,20,23,26-27H,7-12H2,1H3/t17-,18+,20-,23-,25-/m0/s1
InChIKeyRSUCBVUJLUETFJ-SDSLYQAOSA-N
XLogP5.18
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze [(8R,9S,13S,14S,17S)-2,3-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] benzoate with MolForge

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Related Compounds

[(8S,9S,13S,14S,17R)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 124919098
[(13S,17R)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 46195611
[(8R,9S,13S,14S,17S)-2-acetyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 11485078
[(8S,9R,13R,14R,17R)-2-acetyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 133145218
[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-2-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 15291542
[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-propan-2-ylpyridin-1-ium-3-carboxylate iodide
CID 10415072
[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-propylpyridin-1-ium-3-carboxylate
CID 10325182
[(8R,9S,13S,14R,17R)-3-(2-benzoyl-4-nitrophenoxy)-2-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 125036675
[(8S,9R,13S,14R,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate
CID 3246103
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 3-phenylpropanoate
CID 4079593
[(13S,17S)-17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 89047880
4-[[(8S,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 124868010

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,17S)-2,3-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] benzoate?
The IUPAC name of [(8R,9S,13S,14S,17S)-2,3-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] benzoate (CID 10249945) is [(8R,9S,13S,14S,17S)-2,3-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] benzoate.
What is the SMILES notation for [(8R,9S,13S,14S,17S)-2,3-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] benzoate?
The canonical SMILES for [(8R,9S,13S,14S,17S)-2,3-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] benzoate is C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)c1ccccc1.
What is the InChIKey of [(8R,9S,13S,14S,17S)-2,3-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] benzoate?
The InChIKey is RSUCBVUJLUETFJ-SDSLYQAOSA-N. The full InChI is InChI=1S/C25H28O4/c1-25-12-11-17-18(8-7-16-13-21(26)22(27)14-19(16)17)20(25)9-10-23(25)29-24(28)15-5-3-2-4-6-15/h2-6,13-14,17-18,20,23,26-27H,7-12H2,1H3/t17-,18+,20-,23-,25-/m0/s1.
What are the key properties of [(8R,9S,13S,14S,17S)-2,3-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] benzoate?
[(8R,9S,13S,14S,17S)-2,3-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] benzoate has a molecular weight of 392.50 g/mol, XLogP of 5.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,17S)-2,3-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] benzoate is sourced from PubChem (CID 10249945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).