[(8R,9S,10R,13S,14S,17S)-1-[(3R)-3-[(2-hydroxyacetyl)amino]butyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

C27H39NO5 — CID 54513436

IUPAC[(8R,9S,10R,13S,14S,17S)-1-[(3R)-3-[(2-hydroxyacetyl)amino]butyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C(CC[C@@H](C)NC(=O)CO)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H39NO5/c1-16(28-25(32)15-29)5-6-18-13-20(31)14-19-7-8-21-22-9-10-24(33-17(2)30)26(22,3)12-11-23(21)27(18,19)4/h13-14,16,21-24,29H,5-12,15H2,1-4H3,(H,28,32)/t16-,21+,22+,23+,24+,26+,27+/m1/s1
InChIKeyYKTAWLZIVOBECA-LYQSIBDFSA-N
MW457.61 g/mol
LogP3.87
Rot. Bonds6

About [(8R,9S,10R,13S,14S,17S)-1-[(3R)-3-[(2-hydroxyacetyl)amino]butyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

[(8R,9S,10R,13S,14S,17S)-1-[(3R)-3-[(2-hydroxyacetyl)amino]butyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 54513436) has the molecular formula C27H39NO5 and a molecular weight of 457.61 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17S)-1-[(3R)-3-[(2-hydroxyacetyl)amino]butyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S,17S)-1-[(3R)-3-[(2-hydroxyacetyl)amino]butyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID54513436
Molecular FormulaC27H39NO5
Molecular Weight457.61 g/mol
Exact Mass457.28
IUPAC Name[(8R,9S,10R,13S,14S,17S)-1-[(3R)-3-[(2-hydroxyacetyl)amino]butyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C(CC[C@@H](C)NC(=O)CO)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H39NO5/c1-16(28-25(32)15-29)5-6-18-13-20(31)14-19-7-8-21-22-9-10-24(33-17(2)30)26(22,3)12-11-23(21)27(18,19)4/h13-14,16,21-24,29H,5-12,15H2,1-4H3,(H,28,32)/t16-,21+,22+,23+,24+,26+,27+/m1/s1
InChIKeyYKTAWLZIVOBECA-LYQSIBDFSA-N
XLogP3.87
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.61
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 57376087
[(8S,9S,10S,13S,14S,17R)-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 15125810
[10-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 542246
methyl (8S,9S,10S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylate
CID 99574296
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;propanoic acid
CID 170337835
[(8R,9S,10R,13S,14S,17S)-2-iodo-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 67781769
[(3E)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 6007600
[(3E,8R,9S,10R,13S,14S)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 88584295
(5,17,17-trimethyl-15-oxo-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icos-13-en-6-yl) acetate
CID 541148
(2S)-2-[[4-[[(8S,9R,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]propanoic acid
CID 51690304
[(8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 69163622
(2S)-2-[[4-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 99569296

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17S)-1-[(3R)-3-[(2-hydroxyacetyl)amino]butyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(8R,9S,10R,13S,14S,17S)-1-[(3R)-3-[(2-hydroxyacetyl)amino]butyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 54513436) is [(8R,9S,10R,13S,14S,17S)-1-[(3R)-3-[(2-hydroxyacetyl)amino]butyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(8R,9S,10R,13S,14S,17S)-1-[(3R)-3-[(2-hydroxyacetyl)amino]butyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(8R,9S,10R,13S,14S,17S)-1-[(3R)-3-[(2-hydroxyacetyl)amino]butyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C(CC[C@@H](C)NC(=O)CO)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(8R,9S,10R,13S,14S,17S)-1-[(3R)-3-[(2-hydroxyacetyl)amino]butyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is YKTAWLZIVOBECA-LYQSIBDFSA-N. The full InChI is InChI=1S/C27H39NO5/c1-16(28-25(32)15-29)5-6-18-13-20(31)14-19-7-8-21-22-9-10-24(33-17(2)30)26(22,3)12-11-23(21)27(18,19)4/h13-14,16,21-24,29H,5-12,15H2,1-4H3,(H,28,32)/t16-,21+,22+,23+,24+,26+,27+/m1/s1.
What are the key properties of [(8R,9S,10R,13S,14S,17S)-1-[(3R)-3-[(2-hydroxyacetyl)amino]butyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(8R,9S,10R,13S,14S,17S)-1-[(3R)-3-[(2-hydroxyacetyl)amino]butyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 457.61 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S,17S)-1-[(3R)-3-[(2-hydroxyacetyl)amino]butyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 54513436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).