[(5R,8S,9R,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate

C28H41NO3 — CID 124837798

IUPAC[(5R,8S,9R,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate
SMILESCC(=O)C1=CC[C@@H]2[C@H]3CC[C@@H]4C=C(OC(=O)CCN5CCCC5)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C28H41NO3/c1-19(30)23-8-9-24-22-7-6-20-18-21(32-26(31)12-17-29-15-4-5-16-29)10-13-27(20,2)25(22)11-14-28(23,24)3/h8,18,20,22,24-25H,4-7,9-17H2,1-3H3/t20-,22-,24-,25-,27+,28-/m1/s1
InChIKeyLISUREDJGUCUNG-ITILSLBESA-N
MW439.64 g/mol
LogP5.68
Rot. Bonds5

About [(5R,8S,9R,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate

[(5R,8S,9R,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate (PubChem CID 124837798) has the molecular formula C28H41NO3 and a molecular weight of 439.64 g/mol. Its IUPAC name is [(5R,8S,9R,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate.

Molecular Properties

Compound Name[(5R,8S,9R,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate
PubChem CID124837798
Molecular FormulaC28H41NO3
Molecular Weight439.64 g/mol
Exact Mass439.31
IUPAC Name[(5R,8S,9R,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate
SMILESCC(=O)C1=CC[C@@H]2[C@H]3CC[C@@H]4C=C(OC(=O)CCN5CCCC5)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C28H41NO3/c1-19(30)23-8-9-24-22-7-6-20-18-21(32-26(31)12-17-29-15-4-5-16-29)10-13-27(20,2)25(22)11-14-28(23,24)3/h8,18,20,22,24-25H,4-7,9-17H2,1-3H3/t20-,22-,24-,25-,27+,28-/m1/s1
InChIKeyLISUREDJGUCUNG-ITILSLBESA-N
XLogP5.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.64
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(5R,8S,9R,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate with MolForge

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Related Compounds

[(3S,5S,8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate
CID 7079289
[(3R,5S,8R,9S,10S,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate
CID 124900884
[(3S,8S,9R,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-piperidin-1-ylpropanoate
CID 25424893
[(10R,13S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(3,3-dimethylpiperidin-1-yl)propanoate
CID 135639135
1-[(5R,8R,9S,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 125035479
[(3R,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ylpropanoate
CID 99569015
[(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ylpropanoate
CID 99569014
acetic acid;1-[(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 175762663
[(3R,5S,8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanoate
CID 7079271
[(5S,10R,13S)-10,13-dimethyl-3-trimethylsilyloxy-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
CID 91748437
4-[[(3S,5S,8S,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 11874150
4-[[(3S,5S,8S,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoate
CID 11874145

Frequently Asked Questions

What is the IUPAC name of [(5R,8S,9R,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate?
The IUPAC name of [(5R,8S,9R,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate (CID 124837798) is [(5R,8S,9R,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate.
What is the SMILES notation for [(5R,8S,9R,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate?
The canonical SMILES for [(5R,8S,9R,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate is CC(=O)C1=CC[C@@H]2[C@H]3CC[C@@H]4C=C(OC(=O)CCN5CCCC5)CC[C@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of [(5R,8S,9R,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate?
The InChIKey is LISUREDJGUCUNG-ITILSLBESA-N. The full InChI is InChI=1S/C28H41NO3/c1-19(30)23-8-9-24-22-7-6-20-18-21(32-26(31)12-17-29-15-4-5-16-29)10-13-27(20,2)25(22)11-14-28(23,24)3/h8,18,20,22,24-25H,4-7,9-17H2,1-3H3/t20-,22-,24-,25-,27+,28-/m1/s1.
What are the key properties of [(5R,8S,9R,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate?
[(5R,8S,9R,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate has a molecular weight of 439.64 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,8S,9R,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate is sourced from PubChem (CID 124837798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).