[(3S,8S,9R,10R,12R,13S,14R,17S)-3,8,14-trihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate

C28H38O6 — CID 11145125

IUPAC[(3S,8S,9R,10R,12R,13S,14R,17S)-3,8,14-trihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate
SMILESC[C@H](O)[C@H]1CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)c1ccccc1)C[C@@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@]12O
InChIInChI=1S/C28H38O6/c1-17(29)21-11-14-28(33)26(21,3)23(34-24(31)18-7-5-4-6-8-18)16-22-25(2)12-10-20(30)15-19(25)9-13-27(22,28)32/h4-9,17,20-23,29-30,32-33H,10-16H2,1-3H3/t17-,20-,21+,22+,23+,25-,26-,27-,28+/m0/s1
InChIKeyGOJJCEASIAMHRO-FNHRPKGISA-N
MW470.61 g/mol
LogP3.37
Rot. Bonds3

About [(3S,8S,9R,10R,12R,13S,14R,17S)-3,8,14-trihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate

[(3S,8S,9R,10R,12R,13S,14R,17S)-3,8,14-trihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate (PubChem CID 11145125) has the molecular formula C28H38O6 and a molecular weight of 470.61 g/mol. Its IUPAC name is [(3S,8S,9R,10R,12R,13S,14R,17S)-3,8,14-trihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate.

Molecular Properties

Compound Name[(3S,8S,9R,10R,12R,13S,14R,17S)-3,8,14-trihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate
PubChem CID11145125
Molecular FormulaC28H38O6
Molecular Weight470.61 g/mol
Exact Mass470.27
IUPAC Name[(3S,8S,9R,10R,12R,13S,14R,17S)-3,8,14-trihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate
SMILESC[C@H](O)[C@H]1CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)c1ccccc1)C[C@@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@]12O
InChIInChI=1S/C28H38O6/c1-17(29)21-11-14-28(33)26(21,3)23(34-24(31)18-7-5-4-6-8-18)16-22-25(2)12-10-20(30)15-19(25)9-13-27(22,28)32/h4-9,17,20-23,29-30,32-33H,10-16H2,1-3H3/t17-,20-,21+,22+,23+,25-,26-,27-,28+/m0/s1
InChIKeyGOJJCEASIAMHRO-FNHRPKGISA-N
XLogP3.37
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,8S,9R,10R,12R,13S,14R,17S)-3,8,14-trihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate with MolForge

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Related Compounds

[(3S,8R,9R,10R,12S,13R,14S,17S)-3,8,14-trihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1-oxo-2,3,4,7,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate
CID 163014423
[(3S,10R,12R,13S,14R,17S)-17-acetyloxy-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate
CID 91885223
[(1S)-1-[(3S,8S,9R,10R,12R,13S,14R,17R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 3-phenylprop-2-enoate
CID 163005214
[(3S,8S,9S,10R,12R,13S,14R,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] pyridine-3-carboxylate
CID 162991275
[(3S,8S,9S,10R,12R,13S,14S,17S)-17-acetyl-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate
CID 163018245
[(8S,9R,10R,13R,14S,17R)-3,8,14,17-tetrahydroxy-10,13-dimethyl-17-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
CID 102595330
1-[(3S,12R,13S,14R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 5319041
[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-acetyl-3-[5-[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-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate
CID 85203580
[(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,7R,8S,9S,10R,12S,13R,14R,17S)-17-[(1S)-1-benzoyloxyethyl]-3,7,8,14,17-pentahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate
CID 162944880
[(3S,8S,9R,10R,12R,13S,14R,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-phenylprop-2-enoate
CID 162916623

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9R,10R,12R,13S,14R,17S)-3,8,14-trihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate?
The IUPAC name of [(3S,8S,9R,10R,12R,13S,14R,17S)-3,8,14-trihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate (CID 11145125) is [(3S,8S,9R,10R,12R,13S,14R,17S)-3,8,14-trihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate.
What is the SMILES notation for [(3S,8S,9R,10R,12R,13S,14R,17S)-3,8,14-trihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate?
The canonical SMILES for [(3S,8S,9R,10R,12R,13S,14R,17S)-3,8,14-trihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate is C[C@H](O)[C@H]1CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)c1ccccc1)C[C@@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@]12O.
What is the InChIKey of [(3S,8S,9R,10R,12R,13S,14R,17S)-3,8,14-trihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate?
The InChIKey is GOJJCEASIAMHRO-FNHRPKGISA-N. The full InChI is InChI=1S/C28H38O6/c1-17(29)21-11-14-28(33)26(21,3)23(34-24(31)18-7-5-4-6-8-18)16-22-25(2)12-10-20(30)15-19(25)9-13-27(22,28)32/h4-9,17,20-23,29-30,32-33H,10-16H2,1-3H3/t17-,20-,21+,22+,23+,25-,26-,27-,28+/m0/s1.
What are the key properties of [(3S,8S,9R,10R,12R,13S,14R,17S)-3,8,14-trihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate?
[(3S,8S,9R,10R,12R,13S,14R,17S)-3,8,14-trihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate has a molecular weight of 470.61 g/mol, XLogP of 3.37, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9R,10R,12R,13S,14R,17S)-3,8,14-trihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate is sourced from PubChem (CID 11145125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).