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

C33H46N4O4+2 — CID 16655623

IUPAC[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1-methylpyridin-1-ium-4-yl)carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(1-methylpyridin-1-ium-4-yl)carbamate
SMILESC[n+]1ccc(NC(=O)O[C@@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](OC(=O)Nc5cc[n+](C)cc5)CC[C@@H]43)C2)cc1
InChIInChI=1S/C33H44N4O4/c1-32-15-9-25(40-30(38)34-23-11-17-36(3)18-12-23)21-22(32)5-6-26-27-7-8-29(33(27,2)16-10-28(26)32)41-31(39)35-24-13-19-37(4)20-14-24/h11-14,17-20,22,25-29H,5-10,15-16,21H2,1-4H3/p+2/t22-,25-,26+,27+,28+,29+,32+,33+/m1/s1
InChIKeyBHLFEPHUTXIKFB-JLCXVPKISA-P
MW562.76 g/mol
LogP5.91
Rot. Bonds4

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

[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1-methylpyridin-1-ium-4-yl)carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(1-methylpyridin-1-ium-4-yl)carbamate (PubChem CID 16655623) has the molecular formula C33H46N4O4+2 and a molecular weight of 562.76 g/mol. Its IUPAC name is [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1-methylpyridin-1-ium-4-yl)carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(1-methylpyridin-1-ium-4-yl)carbamate.

Molecular Properties

Compound Name[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1-methylpyridin-1-ium-4-yl)carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(1-methylpyridin-1-ium-4-yl)carbamate
PubChem CID16655623
Molecular FormulaC33H46N4O4+2
Molecular Weight562.76 g/mol
Exact Mass562.35
IUPAC Name[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1-methylpyridin-1-ium-4-yl)carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(1-methylpyridin-1-ium-4-yl)carbamate
SMILESC[n+]1ccc(NC(=O)O[C@@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](OC(=O)Nc5cc[n+](C)cc5)CC[C@@H]43)C2)cc1
InChIInChI=1S/C33H44N4O4/c1-32-15-9-25(40-30(38)34-23-11-17-36(3)18-12-23)21-22(32)5-6-26-27-7-8-29(33(27,2)16-10-28(26)32)41-31(39)35-24-13-19-37(4)20-14-24/h11-14,17-20,22,25-29H,5-10,15-16,21H2,1-4H3/p+2/t22-,25-,26+,27+,28+,29+,32+,33+/m1/s1
InChIKeyBHLFEPHUTXIKFB-JLCXVPKISA-P
XLogP5.91
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.76
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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

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Related Compounds

[(3R,5R,10S,13S,17S)-17-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91749005
[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[bis(2-chloroethyl)carbamoyloxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate
CID 99575728
tetrasodium;[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-phosphonatoacetyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-phosphonatoacetate
CID 135072990
[(3S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 122380168
[(3S,5S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 163068965
[(3R,5S,8R,9S,10S,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] N-(3-fluoropropyl)carbamate
CID 118214731
[(3S,5S,8R,9S,10S,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] N-(3-fluoropropyl)carbamate
CID 118214732
[(3S,5S,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124897456
[(3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 118437353
[(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetamido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[bis(2-chloroethyl)amino]benzoate
CID 10721907
[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3,4,5,6-pentafluorobenzoate
CID 71499861
[(8R,9S,10S,13S,14S)-17-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
CID 22295342

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1-methylpyridin-1-ium-4-yl)carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(1-methylpyridin-1-ium-4-yl)carbamate?
The IUPAC name of [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1-methylpyridin-1-ium-4-yl)carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(1-methylpyridin-1-ium-4-yl)carbamate (CID 16655623) is [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1-methylpyridin-1-ium-4-yl)carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(1-methylpyridin-1-ium-4-yl)carbamate.
What is the SMILES notation for [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1-methylpyridin-1-ium-4-yl)carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(1-methylpyridin-1-ium-4-yl)carbamate?
The canonical SMILES for [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1-methylpyridin-1-ium-4-yl)carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(1-methylpyridin-1-ium-4-yl)carbamate is C[n+]1ccc(NC(=O)O[C@@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](OC(=O)Nc5cc[n+](C)cc5)CC[C@@H]43)C2)cc1.
What is the InChIKey of [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1-methylpyridin-1-ium-4-yl)carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(1-methylpyridin-1-ium-4-yl)carbamate?
The InChIKey is BHLFEPHUTXIKFB-JLCXVPKISA-P. The full InChI is InChI=1S/C33H44N4O4/c1-32-15-9-25(40-30(38)34-23-11-17-36(3)18-12-23)21-22(32)5-6-26-27-7-8-29(33(27,2)16-10-28(26)32)41-31(39)35-24-13-19-37(4)20-14-24/h11-14,17-20,22,25-29H,5-10,15-16,21H2,1-4H3/p+2/t22-,25-,26+,27+,28+,29+,32+,33+/m1/s1.
What are the key properties of [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1-methylpyridin-1-ium-4-yl)carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(1-methylpyridin-1-ium-4-yl)carbamate?
[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1-methylpyridin-1-ium-4-yl)carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(1-methylpyridin-1-ium-4-yl)carbamate has a molecular weight of 562.76 g/mol, XLogP of 5.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1-methylpyridin-1-ium-4-yl)carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(1-methylpyridin-1-ium-4-yl)carbamate is sourced from PubChem (CID 16655623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).