[(5S,8S,9S,10S,13S,14S,17S)-1-acetyloxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl] acetate

C25H38O6 — CID 70356011

IUPAC[(5S,8S,9S,10S,13S,14S,17S)-1-acetyloxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl] acetate
SMILESCC(=O)OC1(OC(C)=O)CCC[C@H]2CC[C@H]3[C@@H]4CC[C@H](C(=O)CO)[C@@]4(C)CC[C@@H]3[C@]21C
InChIInChI=1S/C25H38O6/c1-15(27)30-25(31-16(2)28)12-5-6-17-7-8-18-19-9-10-21(22(29)14-26)23(19,3)13-11-20(18)24(17,25)4/h17-21,26H,5-14H2,1-4H3/t17-,18-,19-,20-,21+,23-,24-/m0/s1
InChIKeyAZWBNSYUOOILMO-OHOJESAGSA-N
MW434.57 g/mol
LogP4.03
Rot. Bonds4

About [(5S,8S,9S,10S,13S,14S,17S)-1-acetyloxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl] acetate

[(5S,8S,9S,10S,13S,14S,17S)-1-acetyloxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl] acetate (PubChem CID 70356011) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is [(5S,8S,9S,10S,13S,14S,17S)-1-acetyloxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl] acetate.

Molecular Properties

Compound Name[(5S,8S,9S,10S,13S,14S,17S)-1-acetyloxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl] acetate
PubChem CID70356011
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Name[(5S,8S,9S,10S,13S,14S,17S)-1-acetyloxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl] acetate
SMILESCC(=O)OC1(OC(C)=O)CCC[C@H]2CC[C@H]3[C@@H]4CC[C@H](C(=O)CO)[C@@]4(C)CC[C@@H]3[C@]21C
InChIInChI=1S/C25H38O6/c1-15(27)30-25(31-16(2)28)12-5-6-17-7-8-18-19-9-10-21(22(29)14-26)23(19,3)13-11-20(18)24(17,25)4/h17-21,26H,5-14H2,1-4H3/t17-,18-,19-,20-,21+,23-,24-/m0/s1
InChIKeyAZWBNSYUOOILMO-OHOJESAGSA-N
XLogP4.03
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(5S,8S,9S,10S,13S,14S,17S)-1-acetyloxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl] acetate with MolForge

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Related Compounds

2-hydroxy-1-[(3R,8R,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 158918844
2-hydroxy-1-[(3S,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 10125848
[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
CID 118186233
methyl (5S,8S,9S,10S,13S,14S,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 67601560
1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 57029631
2-hydroxy-1-[(3R,5S,9S,14S)-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 90251779
1-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one
CID 140983658
1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-fluoroethanone
CID 57254919
1-[(8R,9R,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 58853049
1-[(9S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 144653560
[2-[(3S,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11617759
[2-[(3R,5S,8S,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125031081

Frequently Asked Questions

What is the IUPAC name of [(5S,8S,9S,10S,13S,14S,17S)-1-acetyloxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl] acetate?
The IUPAC name of [(5S,8S,9S,10S,13S,14S,17S)-1-acetyloxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl] acetate (CID 70356011) is [(5S,8S,9S,10S,13S,14S,17S)-1-acetyloxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl] acetate.
What is the SMILES notation for [(5S,8S,9S,10S,13S,14S,17S)-1-acetyloxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl] acetate?
The canonical SMILES for [(5S,8S,9S,10S,13S,14S,17S)-1-acetyloxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl] acetate is CC(=O)OC1(OC(C)=O)CCC[C@H]2CC[C@H]3[C@@H]4CC[C@H](C(=O)CO)[C@@]4(C)CC[C@@H]3[C@]21C.
What is the InChIKey of [(5S,8S,9S,10S,13S,14S,17S)-1-acetyloxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl] acetate?
The InChIKey is AZWBNSYUOOILMO-OHOJESAGSA-N. The full InChI is InChI=1S/C25H38O6/c1-15(27)30-25(31-16(2)28)12-5-6-17-7-8-18-19-9-10-21(22(29)14-26)23(19,3)13-11-20(18)24(17,25)4/h17-21,26H,5-14H2,1-4H3/t17-,18-,19-,20-,21+,23-,24-/m0/s1.
What are the key properties of [(5S,8S,9S,10S,13S,14S,17S)-1-acetyloxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl] acetate?
[(5S,8S,9S,10S,13S,14S,17S)-1-acetyloxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl] acetate has a molecular weight of 434.57 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,8S,9S,10S,13S,14S,17S)-1-acetyloxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl] acetate is sourced from PubChem (CID 70356011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).