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

C31H51N2O3+ — CID 143427790

IUPAC[(5S,10S,13S)-10,13-dimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-2-(1,4-oxazepan-4-yl)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)OC1C([N+]2(C)CCCC2)CC2C3CC[C@H]4C=CC(N5CCCOCC5)C[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C31H51N2O3/c1-22(34)36-29-28(33(4)16-5-6-17-33)20-27-25-11-9-23-8-10-24(32-14-7-18-35-19-15-32)21-31(23,3)26(25)12-13-30(27,29)2/h8,10,23-29H,5-7,9,11-21H2,1-4H3/q+1/t23-,24?,25?,26?,27?,28?,29?,30+,31+/m1/s1
InChIKeyQBDBXSFBMWTVFB-NYBRLWEYSA-N
MW499.76 g/mol
LogP5.05
Rot. Bonds3

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

[(5S,10S,13S)-10,13-dimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-2-(1,4-oxazepan-4-yl)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 143427790) has the molecular formula C31H51N2O3+ and a molecular weight of 499.76 g/mol. Its IUPAC name is [(5S,10S,13S)-10,13-dimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-2-(1,4-oxazepan-4-yl)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(5S,10S,13S)-10,13-dimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-2-(1,4-oxazepan-4-yl)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
PubChem CID143427790
Molecular FormulaC31H51N2O3+
Molecular Weight499.76 g/mol
Exact Mass499.39
IUPAC Name[(5S,10S,13S)-10,13-dimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-2-(1,4-oxazepan-4-yl)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)OC1C([N+]2(C)CCCC2)CC2C3CC[C@H]4C=CC(N5CCCOCC5)C[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C31H51N2O3/c1-22(34)36-29-28(33(4)16-5-6-17-33)20-27-25-11-9-23-8-10-24(32-14-7-18-35-19-15-32)21-31(23,3)26(25)12-13-30(27,29)2/h8,10,23-29H,5-7,9,11-21H2,1-4H3/q+1/t23-,24?,25?,26?,27?,28?,29?,30+,31+/m1/s1
InChIKeyQBDBXSFBMWTVFB-NYBRLWEYSA-N
XLogP5.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.76
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-16-(1-methylazepan-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-17-yl] acetate
CID 70398204
[(3S)-3-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-17-yl] acetate
CID 10075260
[(2R,10S,13S,16S,17R)-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-17-yl] acetate
CID 10413622
4-[[(2S,3S,5S,10S,13S,16S,17R)-17-acetyloxy-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]oxy]-4-oxobutanoic acid
CID 54293130
[(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
[(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
[(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
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(5S,10S,13S)-10,13-dimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-2-(1,4-oxazepan-4-yl)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(5S,10S,13S)-10,13-dimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-2-(1,4-oxazepan-4-yl)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (CID 143427790) is [(5S,10S,13S)-10,13-dimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-2-(1,4-oxazepan-4-yl)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(5S,10S,13S)-10,13-dimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-2-(1,4-oxazepan-4-yl)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(5S,10S,13S)-10,13-dimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-2-(1,4-oxazepan-4-yl)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is CC(=O)OC1C([N+]2(C)CCCC2)CC2C3CC[C@H]4C=CC(N5CCCOCC5)C[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of [(5S,10S,13S)-10,13-dimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-2-(1,4-oxazepan-4-yl)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is QBDBXSFBMWTVFB-NYBRLWEYSA-N. The full InChI is InChI=1S/C31H51N2O3/c1-22(34)36-29-28(33(4)16-5-6-17-33)20-27-25-11-9-23-8-10-24(32-14-7-18-35-19-15-32)21-31(23,3)26(25)12-13-30(27,29)2/h8,10,23-29H,5-7,9,11-21H2,1-4H3/q+1/t23-,24?,25?,26?,27?,28?,29?,30+,31+/m1/s1.
What are the key properties of [(5S,10S,13S)-10,13-dimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-2-(1,4-oxazepan-4-yl)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
[(5S,10S,13S)-10,13-dimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-2-(1,4-oxazepan-4-yl)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 499.76 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,10S,13S)-10,13-dimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-2-(1,4-oxazepan-4-yl)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 143427790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).