[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C28H46NO3+ — CID 3038085

IUPAC[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C(C)=O)CC[C@@H]34)[C@@]2(C)C[C@@H]1[N+]1(C)CCCC1
InChIInChI=1S/C28H46NO3/c1-18(30)22-10-11-23-21-9-8-20-16-26(32-19(2)31)25(29(5)14-6-7-15-29)17-28(20,4)24(21)12-13-27(22,23)3/h20-26H,6-17H2,1-5H3/q+1/t20-,21-,22+,23-,24-,25-,26-,27+,28-/m0/s1
InChIKeyNHLJVVVHJXKGIP-HHAIMBFSSA-N
MW444.68 g/mol
LogP5.38
Rot. Bonds3

About [(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 3038085) has the molecular formula C28H46NO3+ and a molecular weight of 444.68 g/mol. Its IUPAC name is [(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID3038085
Molecular FormulaC28H46NO3+
Molecular Weight444.68 g/mol
Exact Mass444.35
IUPAC Name[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C(C)=O)CC[C@@H]34)[C@@]2(C)C[C@@H]1[N+]1(C)CCCC1
InChIInChI=1S/C28H46NO3/c1-18(30)22-10-11-23-21-9-8-20-16-26(32-19(2)31)25(29(5)14-6-7-15-29)17-28(20,4)24(21)12-13-27(22,23)3/h20-26H,6-17H2,1-5H3/q+1/t20-,21-,22+,23-,24-,25-,26-,27+,28-/m0/s1
InChIKeyNHLJVVVHJXKGIP-HHAIMBFSSA-N
XLogP5.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.68
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(2S,3S,5S,8R,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14932061
[(2S,3S,5S,8R,9S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 172873881
[(3S,5S,10S,13S)-17-acetyloxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate dibromide
CID 52993664
[(2S,3S,5S,10S,13S,16S,17R)-17-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate dibromide
CID 10327299
[(3S,5S,9S,14S)-17-acetyloxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate bromide
CID 23641206
[(8R,9R,10S,13S,14S)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 67684010
[(5S,8R,9R,10S,13S,14S)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 129010360
[(2S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 143209800
[1-[(8R,9R,10S,13S,14S)-3,17-diacetyloxy-10,13-dimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperidin-4-yl] acetate
CID 67684324
1-[(2S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-2-methoxy-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 67837543
[(2S,3S,5S,10S,13S,16S,17R)-17-hydroxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 18637375
[(8R,9R,10S,13S,14S)-17-acetyloxy-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-10,13-dimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 67684259

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 3038085) is [(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C(C)=O)CC[C@@H]34)[C@@]2(C)C[C@@H]1[N+]1(C)CCCC1.
What is the InChIKey of [(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is NHLJVVVHJXKGIP-HHAIMBFSSA-N. The full InChI is InChI=1S/C28H46NO3/c1-18(30)22-10-11-23-21-9-8-20-16-26(32-19(2)31)25(29(5)14-6-7-15-29)17-28(20,4)24(21)12-13-27(22,23)3/h20-26H,6-17H2,1-5H3/q+1/t20-,21-,22+,23-,24-,25-,26-,27+,28-/m0/s1.
What are the key properties of [(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 444.68 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 3038085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).