[(8R,9S,10R,13R,14S,17R)-17-[(1S)-1-[(2R,4S,5S)-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl acetate

C30H42O5 — CID 53355240

IUPAC[(8R,9S,10R,13R,14S,17R)-17-[(1S)-1-[(2R,4S,5S)-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
SMILESCC(=O)OC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2[C@H](C)[C@H]1C[C@H](C)[C@H](C)C(=O)O1
InChIInChI=1S/C30H42O5/c1-17-14-27(35-28(33)18(17)2)19(3)24-8-9-26-23-7-6-21-15-22(32)10-12-29(21,5)25(23)11-13-30(24,26)16-34-20(4)31/h10,12,15,17-19,23-27H,6-9,11,13-14,16H2,1-5H3/t17-,18-,19-,23+,24+,25-,26-,27+,29-,30-/m0/s1
InChIKeyCJVKACGPAQCXAA-RXQWXACOSA-N
MW482.66 g/mol
LogP5.68
Rot. Bonds4

About [(8R,9S,10R,13R,14S,17R)-17-[(1S)-1-[(2R,4S,5S)-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl acetate

[(8R,9S,10R,13R,14S,17R)-17-[(1S)-1-[(2R,4S,5S)-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl acetate (PubChem CID 53355240) has the molecular formula C30H42O5 and a molecular weight of 482.66 g/mol. Its IUPAC name is [(8R,9S,10R,13R,14S,17R)-17-[(1S)-1-[(2R,4S,5S)-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl acetate.

Molecular Properties

Compound Name[(8R,9S,10R,13R,14S,17R)-17-[(1S)-1-[(2R,4S,5S)-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
PubChem CID53355240
Molecular FormulaC30H42O5
Molecular Weight482.66 g/mol
Exact Mass482.30
IUPAC Name[(8R,9S,10R,13R,14S,17R)-17-[(1S)-1-[(2R,4S,5S)-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
SMILESCC(=O)OC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2[C@H](C)[C@H]1C[C@H](C)[C@H](C)C(=O)O1
InChIInChI=1S/C30H42O5/c1-17-14-27(35-28(33)18(17)2)19(3)24-8-9-26-23-7-6-21-15-22(32)10-12-29(21,5)25(23)11-13-30(24,26)16-34-20(4)31/h10,12,15,17-19,23-27H,6-9,11,13-14,16H2,1-5H3/t17-,18-,19-,23+,24+,25-,26-,27+,29-,30-/m0/s1
InChIKeyCJVKACGPAQCXAA-RXQWXACOSA-N
XLogP5.68
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(8R,9S,10R,13R,14S,17R)-17-[(1S)-1-[(2R,4S,5S)-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13R,14S,17R)-17-[(1S)-1-[(2R,4S,5S)-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl acetate?
The IUPAC name of [(8R,9S,10R,13R,14S,17R)-17-[(1S)-1-[(2R,4S,5S)-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl acetate (CID 53355240) is [(8R,9S,10R,13R,14S,17R)-17-[(1S)-1-[(2R,4S,5S)-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl acetate.
What is the SMILES notation for [(8R,9S,10R,13R,14S,17R)-17-[(1S)-1-[(2R,4S,5S)-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl acetate?
The canonical SMILES for [(8R,9S,10R,13R,14S,17R)-17-[(1S)-1-[(2R,4S,5S)-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl acetate is CC(=O)OC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2[C@H](C)[C@H]1C[C@H](C)[C@H](C)C(=O)O1.
What is the InChIKey of [(8R,9S,10R,13R,14S,17R)-17-[(1S)-1-[(2R,4S,5S)-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl acetate?
The InChIKey is CJVKACGPAQCXAA-RXQWXACOSA-N. The full InChI is InChI=1S/C30H42O5/c1-17-14-27(35-28(33)18(17)2)19(3)24-8-9-26-23-7-6-21-15-22(32)10-12-29(21,5)25(23)11-13-30(24,26)16-34-20(4)31/h10,12,15,17-19,23-27H,6-9,11,13-14,16H2,1-5H3/t17-,18-,19-,23+,24+,25-,26-,27+,29-,30-/m0/s1.
What are the key properties of [(8R,9S,10R,13R,14S,17R)-17-[(1S)-1-[(2R,4S,5S)-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl acetate?
[(8R,9S,10R,13R,14S,17R)-17-[(1S)-1-[(2R,4S,5S)-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl acetate has a molecular weight of 482.66 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13R,14S,17R)-17-[(1S)-1-[(2R,4S,5S)-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl acetate is sourced from PubChem (CID 53355240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).