[(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

C23H34O7 — CID 163014423

IUPAC[(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
SMILESCC(=O)O[C@H]1C[C@@H]2[C@@]3(C)C(=O)C[C@@H](O)CC3=CC[C@]2(O)[C@]2(O)CC[C@H]([C@H](C)O)[C@]12C
InChIInChI=1S/C23H34O7/c1-12(24)16-6-8-23(29)21(16,4)19(30-13(2)25)11-17-20(3)14(5-7-22(17,23)28)9-15(26)10-18(20)27/h5,12,15-17,19,24,26,28-29H,6-11H2,1-4H3/t12-,15-,16+,17+,19-,20-,21+,22+,23-/m0/s1
InChIKeySANGGAGDAMAUPO-JRCVQSQTSA-N
MW422.52 g/mol
LogP1.26
Rot. Bonds2

About [(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

[(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 (PubChem CID 163014423) has the molecular formula C23H34O7 and a molecular weight of 422.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163014423
Molecular FormulaC23H34O7
Molecular Weight422.52 g/mol
Exact Mass422.23
IUPAC Name[(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
SMILESCC(=O)O[C@H]1C[C@@H]2[C@@]3(C)C(=O)C[C@@H](O)CC3=CC[C@]2(O)[C@]2(O)CC[C@H]([C@H](C)O)[C@]12C
InChIInChI=1S/C23H34O7/c1-12(24)16-6-8-23(29)21(16,4)19(30-13(2)25)11-17-20(3)14(5-7-22(17,23)28)9-15(26)10-18(20)27/h5,12,15-17,19,24,26,28-29H,6-11H2,1-4H3/t12-,15-,16+,17+,19-,20-,21+,22+,23-/m0/s1
InChIKeySANGGAGDAMAUPO-JRCVQSQTSA-N
XLogP1.26
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[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
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
[(3S,8S,9R,10R,11S,12S,13S,14R,17S)-12-acetyloxy-17-[(1R)-1-acetyloxyethyl]-8,11,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 162931088
[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
[(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-8,14-dihydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
CID 10843824
[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
[(3S,8S,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] (E)-3,4-dimethylpent-2-enoate
CID 71594233
[(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
[(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
[(3S,8S,9R,10R,12R,13S,14R,17R)-17-ethyl-8,14-dihydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
CID 100998116
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)C(=O)C[C@@H](O)CC3=CC[C@]2(O)[C@]2(O)CC[C@H]([C@H](C)O)[C@]12C.
What is the InChIKey of [(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?
The InChIKey is SANGGAGDAMAUPO-JRCVQSQTSA-N. The full InChI is InChI=1S/C23H34O7/c1-12(24)16-6-8-23(29)21(16,4)19(30-13(2)25)11-17-20(3)14(5-7-22(17,23)28)9-15(26)10-18(20)27/h5,12,15-17,19,24,26,28-29H,6-11H2,1-4H3/t12-,15-,16+,17+,19-,20-,21+,22+,23-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 422.52 g/mol, XLogP of 1.26, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163014423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).